Molecule SMILES: O=CC1CCC2CN1C2
Rotational constants A, B, C (GHz): 3.1611, 1.3695, 1.1776
Dipole moment mu (Debye): 2.8042
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1103.4173
Zero-point vibrational energy (Hartree): 0.173207
Internal energy at 0 K (Hartree): -403.130778
Internal energy at 298.15 K (Hartree): -403.123093
Enthalpy at 298.15 K (Hartree): -403.122149
Free energy at 298.15 K (Hartree): -403.1633
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1915.1141698791
Atomization energy at 298.15 K (kcal/mol): -1928.0672106571
Atomization enthalpy at 298.15 K (kcal/mol): -1939.32911468
Atomization free energy at 298.15 K (kcal/mol): -1779.273531595