Molecule SMILES: CC1C=CC(=NO)C1=O
Rotational constants A, B, C (GHz): 3.1894, 1.2398, 0.94224
Dipole moment mu (Debye): 3.0375
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1214.3833
Zero-point vibrational energy (Hartree): 0.123608
Internal energy at 0 K (Hartree): -437.87701
Internal energy at 298.15 K (Hartree): -437.868613
Enthalpy at 298.15 K (Hartree): -437.867669
Free energy at 298.15 K (Hartree): -437.910269
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1619.881853032
Atomization energy at 298.15 K (kcal/mol): -1628.833268917
Atomization enthalpy at 298.15 K (kcal/mol): -1637.72318892
Atomization free energy at 298.15 K (kcal/mol): -1510.9895887531