Molecule SMILES: O=C1CN2CC1CCC2
Rotational constants A, B, C (GHz): 2.46366, 1.76162, 1.52682
Dipole moment mu (Debye): 2.3751
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 978.7764
Zero-point vibrational energy (Hartree): 0.174834
Internal energy at 0 K (Hartree): -403.1762
Internal energy at 298.15 K (Hartree): -403.169069
Enthalpy at 298.15 K (Hartree): -403.168125
Free energy at 298.15 K (Hartree): -403.207485
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1943.616883677
Atomization energy at 298.15 K (kcal/mol): -1956.917564441
Atomization enthalpy at 298.15 K (kcal/mol): -1968.179468464
Atomization free energy at 298.15 K (kcal/mol): -1807.0000167601