Molecule SMILES: CC12CC(=NO)C1CO2
Rotational constants A, B, C (GHz): 3.31001, 1.16946, 1.01004
Dipole moment mu (Debye): 1.2206
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1210.9407
Zero-point vibrational energy (Hartree): 0.14589
Internal energy at 0 K (Hartree): -439.014016
Internal energy at 298.15 K (Hartree): -439.005427
Enthalpy at 298.15 K (Hartree): -439.004482
Free energy at 298.15 K (Hartree): -439.04725
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1705.5117311721
Atomization energy at 298.15 K (kcal/mol): -1716.119770817
Atomization enthalpy at 298.15 K (kcal/mol): -1726.195055321
Atomization free energy at 298.15 K (kcal/mol): -1583.2328173961