Molecule SMILES: O=C1C2C=CC1C21CN1
Rotational constants A, B, C (GHz): 2.80535, 1.74637, 1.38916
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 947.5818
Zero-point vibrational energy (Hartree): 0.125162
Internal energy at 0 K (Hartree): -400.696978
Internal energy at 298.15 K (Hartree): -400.689997
Enthalpy at 298.15 K (Hartree): -400.689053
Free energy at 298.15 K (Hartree): -400.7282
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1643.5860055071
Atomization energy at 298.15 K (kcal/mol): -1653.4266016451
Atomization enthalpy at 298.15 K (kcal/mol): -1662.316521648
Atomization free energy at 298.15 K (kcal/mol): -1533.6715290671