Molecule SMILES: CCN=c1oc(no1)C
Rotational constants A, B, C (GHz): 6.09693, 0.82382, 0.7439
Dipole moment mu (Debye): 2.2193
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1544.7019
Zero-point vibrational energy (Hartree): 0.134176
Internal energy at 0 K (Hartree): -455.143224
Internal energy at 298.15 K (Hartree): -455.134132
Enthalpy at 298.15 K (Hartree): -455.133188
Free energy at 298.15 K (Hartree): -455.178772
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1637.9867427
Atomization energy at 298.15 K (kcal/mol): -1647.389965065
Atomization enthalpy at 298.15 K (kcal/mol): -1656.872881073
Atomization free energy at 298.15 K (kcal/mol): -1523.537258717