Molecule SMILES: O=C1CC=C(C1)C1CN1
Rotational constants A, B, C (GHz): 3.97456, 0.99353, 0.85182
Dipole moment mu (Debye): 1.6523
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1341.445
Zero-point vibrational energy (Hartree): 0.148167
Internal energy at 0 K (Hartree): -401.953602
Internal energy at 298.15 K (Hartree): -401.94547
Enthalpy at 298.15 K (Hartree): -401.944525
Free energy at 298.15 K (Hartree): -401.987158
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1804.2772552091
Atomization energy at 298.15 K (kcal/mol): -1815.172693976
Atomization enthalpy at 298.15 K (kcal/mol): -1825.24797848
Atomization free energy at 298.15 K (kcal/mol): -1682.4564230031