Molecule SMILES: CC1C=CC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.29975, 1.67295, 1.02428
Dipole moment mu (Debye): 3.3936
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1128.4851
Zero-point vibrational energy (Hartree): 0.123737
Internal energy at 0 K (Hartree): -437.873783
Internal energy at 298.15 K (Hartree): -437.865466
Enthalpy at 298.15 K (Hartree): -437.864521
Free energy at 298.15 K (Hartree): -437.906803
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1617.8568814891
Atomization energy at 298.15 K (kcal/mol): -1626.8584980941
Atomization enthalpy at 298.15 K (kcal/mol): -1635.7477905881
Atomization free energy at 298.15 K (kcal/mol): -1508.8146425591