Molecule SMILES: CC1(CCC1=NO)C=O
Rotational constants A, B, C (GHz): 2.42459, 1.15584, 1.13631
Dipole moment mu (Debye): 2.2188
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1207.9405
Zero-point vibrational energy (Hartree): 0.144557
Internal energy at 0 K (Hartree): -439.045813
Internal energy at 298.15 K (Hartree): -439.036236
Enthalpy at 298.15 K (Hartree): -439.035292
Free energy at 298.15 K (Hartree): -439.080734
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1725.4646348451
Atomization energy at 298.15 K (kcal/mol): -1735.452695598
Atomization enthalpy at 298.15 K (kcal/mol): -1745.5286076111
Atomization free energy at 298.15 K (kcal/mol): -1604.2443287521