Molecule SMILES: O=C1CCCN2CC2C1
Rotational constants A, B, C (GHz): 2.55586, 1.5621, 1.09372
Dipole moment mu (Debye): 2.9629
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1132.0832
Zero-point vibrational energy (Hartree): 0.173
Internal energy at 0 K (Hartree): -403.14926
Internal energy at 298.15 K (Hartree): -403.141379
Enthalpy at 298.15 K (Hartree): -403.140435
Free energy at 298.15 K (Hartree): -403.181634
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1926.7117912171
Atomization energy at 298.15 K (kcal/mol): -1939.541840231
Atomization enthalpy at 298.15 K (kcal/mol): -1950.803744254
Atomization free energy at 298.15 K (kcal/mol): -1790.778281601