Molecule SMILES: O=CCC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.05931, 1.15512, 1.06115
Dipole moment mu (Debye): 3.7448
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1152.1538
Zero-point vibrational energy (Hartree): 0.147771
Internal energy at 0 K (Hartree): -401.872531
Internal energy at 298.15 K (Hartree): -401.864897
Enthalpy at 298.15 K (Hartree): -401.863953
Free energy at 298.15 K (Hartree): -401.90573
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1753.40447307
Atomization energy at 298.15 K (kcal/mol): -1764.6124113191
Atomization enthalpy at 298.15 K (kcal/mol): -1774.688323332
Atomization free energy at 298.15 K (kcal/mol): -1631.359620151