Molecule SMILES: CC12CC1C(=NO)C2O
Rotational constants A, B, C (GHz): 3.01706, 1.2538, 1.07284
Dipole moment mu (Debye): 0.8442
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1174.5886
Zero-point vibrational energy (Hartree): 0.145792
Internal energy at 0 K (Hartree): -439.014196
Internal energy at 298.15 K (Hartree): -439.005144
Enthalpy at 298.15 K (Hartree): -439.0042
Free energy at 298.15 K (Hartree): -439.047622
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1705.6246827921
Atomization energy at 298.15 K (kcal/mol): -1715.94218577
Atomization enthalpy at 298.15 K (kcal/mol): -1726.0180977831
Atomization free energy at 298.15 K (kcal/mol): -1583.4662507441