Molecule SMILES: O=CC1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.25533, 1.39593, 0.95805
Dipole moment mu (Debye): 3.4213
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1262.3252
Zero-point vibrational energy (Hartree): 0.170302
Internal energy at 0 K (Hartree): -403.110436
Internal energy at 298.15 K (Hartree): -403.101591
Enthalpy at 298.15 K (Hartree): -403.100647
Free energy at 298.15 K (Hartree): -403.144941
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1902.3493818011
Atomization energy at 298.15 K (kcal/mol): -1914.574512139
Atomization enthalpy at 298.15 K (kcal/mol): -1925.836416162
Atomization free energy at 298.15 K (kcal/mol): -1767.7530938641