Molecule SMILES: O=C1CC2C=CCC2N1
Rotational constants A, B, C (GHz): 3.37457, 1.39805, 1.1893
Dipole moment mu (Debye): 3.9134
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1065.197
Zero-point vibrational energy (Hartree): 0.151105
Internal energy at 0 K (Hartree): -402.014278
Internal energy at 298.15 K (Hartree): -402.007057
Enthalpy at 298.15 K (Hartree): -402.006112
Free energy at 298.15 K (Hartree): -402.046285
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1842.3519912931
Atomization energy at 298.15 K (kcal/mol): -1853.8190907591
Atomization enthalpy at 298.15 K (kcal/mol): -1863.894375263
Atomization free energy at 298.15 K (kcal/mol): -1719.5591476461