Molecule SMILES: CC12CC(C1O)C(=N)O2
Rotational constants A, B, C (GHz): 2.74162, 1.58333, 1.25191
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1042.1177
Zero-point vibrational energy (Hartree): 0.147901
Internal energy at 0 K (Hartree): -439.081327
Internal energy at 298.15 K (Hartree): -439.073312
Enthalpy at 298.15 K (Hartree): -439.072368
Free energy at 298.15 K (Hartree): -439.113335
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1747.7499894711
Atomization energy at 298.15 K (kcal/mol): -1758.718219282
Atomization enthalpy at 298.15 K (kcal/mol): -1768.794131295
Atomization free energy at 298.15 K (kcal/mol): -1624.7017496611