Molecule SMILES: O=C1CC2C1CC1CN21
Rotational constants A, B, C (GHz): 2.88901, 1.65221, 1.46503
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 956.9283
Zero-point vibrational energy (Hartree): 0.149408
Internal energy at 0 K (Hartree): -401.934198
Internal energy at 298.15 K (Hartree): -401.927204
Enthalpy at 298.15 K (Hartree): -401.92626
Free energy at 298.15 K (Hartree): -401.965557
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1792.101070573
Atomization energy at 298.15 K (kcal/mol): -1803.7106145821
Atomization enthalpy at 298.15 K (kcal/mol): -1813.786526595
Atomization free energy at 298.15 K (kcal/mol): -1668.9016010941