Molecule SMILES: C1CC=CC(=NO)C1
Rotational constants A, B, C (GHz): 4.36638, 1.50133, 1.16931
Dipole moment mu (Debye): 1.2065
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1012.9217
Zero-point vibrational energy (Hartree): 0.143901
Internal energy at 0 K (Hartree): -363.848987
Internal energy at 298.15 K (Hartree): -363.84171
Enthalpy at 298.15 K (Hartree): -363.840766
Free energy at 298.15 K (Hartree): -363.880387
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1642.478452122
Atomization energy at 298.15 K (kcal/mol): -1653.021230831
Atomization enthalpy at 298.15 K (kcal/mol): -1662.504774348
Atomization free energy at 298.15 K (kcal/mol): -1528.431828917