Molecule SMILES: CN1C2C=CCC12CO
Rotational constants A, B, C (GHz): 2.64771, 1.41687, 1.22927
Dipole moment mu (Debye): 1.7475
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1114.2269
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -403.121482
Internal energy at 298.15 K (Hartree): -403.11276
Enthalpy at 298.15 K (Hartree): -403.111816
Free energy at 298.15 K (Hartree): -403.154885
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1909.2808462151
Atomization energy at 298.15 K (kcal/mol): -1921.58316016
Atomization enthalpy at 298.15 K (kcal/mol): -1932.845064183
Atomization free energy at 298.15 K (kcal/mol): -1773.99304336