Molecule SMILES: O=CC1CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.11851, 1.5188, 1.47438
Dipole moment mu (Debye): 2.688
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 965.0567
Zero-point vibrational energy (Hartree): 0.149437
Internal energy at 0 K (Hartree): -401.916596
Internal energy at 298.15 K (Hartree): -401.90949
Enthalpy at 298.15 K (Hartree): -401.908546
Free energy at 298.15 K (Hartree): -401.948395
Heat capacity at 298.15 K (cal/mol K): 27.97
Atomization energy at 0 K (kcal/mol): -1781.0556571551
Atomization energy at 298.15 K (kcal/mol): -1792.594920156
Atomization enthalpy at 298.15 K (kcal/mol): -1802.670832169
Atomization free energy at 298.15 K (kcal/mol): -1658.1322916361