Molecule SMILES: CC12CC(CO1)C(=N)O2
Rotational constants A, B, C (GHz): 2.82848, 1.72537, 1.41275
Dipole moment mu (Debye): 2.5932
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 975.6184
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -439.120282
Internal energy at 298.15 K (Hartree): -439.112946
Enthalpy at 298.15 K (Hartree): -439.112002
Free energy at 298.15 K (Hartree): -439.151709
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1772.1946025661
Atomization energy at 298.15 K (kcal/mol): -1783.5889109881
Atomization enthalpy at 298.15 K (kcal/mol): -1793.6648230011
Atomization free energy at 298.15 K (kcal/mol): -1648.781780027