Molecule SMILES: CC12CC1(CO)C(=N)O2
Rotational constants A, B, C (GHz): 2.41533, 1.49441, 1.10973
Dipole moment mu (Debye): 3.0729
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1137.6688
Zero-point vibrational energy (Hartree): 0.146661
Internal energy at 0 K (Hartree): -439.06041
Internal energy at 298.15 K (Hartree): -439.05156
Enthalpy at 298.15 K (Hartree): -439.050616
Free energy at 298.15 K (Hartree): -439.09404
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1734.6243837181
Atomization energy at 298.15 K (kcal/mol): -1745.068643514
Atomization enthalpy at 298.15 K (kcal/mol): -1755.144555527
Atomization free energy at 298.15 K (kcal/mol): -1612.5939635061