Molecule SMILES: O=CCCN1C2CC1C2
Rotational constants A, B, C (GHz): 5.35139, 0.71601, 0.70919
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1625.8245
Zero-point vibrational energy (Hartree): 0.170146
Internal energy at 0 K (Hartree): -403.07363
Internal energy at 298.15 K (Hartree): -403.065037
Enthalpy at 298.15 K (Hartree): -403.064092
Free energy at 298.15 K (Hartree): -403.1083
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1879.253285547
Atomization energy at 298.15 K (kcal/mol): -1891.6365481531
Atomization enthalpy at 298.15 K (kcal/mol): -1902.897824667
Atomization free energy at 298.15 K (kcal/mol): -1744.7605365951