Molecule SMILES: O=C1CCC2CN2CC1
Rotational constants A, B, C (GHz): 3.06369, 1.36169, 1.04794
Dipole moment mu (Debye): 2.4641
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1160.912
Zero-point vibrational energy (Hartree): 0.172985
Internal energy at 0 K (Hartree): -403.149618
Internal energy at 298.15 K (Hartree): -403.141716
Enthalpy at 298.15 K (Hartree): -403.140772
Free energy at 298.15 K (Hartree): -403.182114
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1926.936439439
Atomization energy at 298.15 K (kcal/mol): -1939.753310764
Atomization enthalpy at 298.15 K (kcal/mol): -1951.015214787
Atomization free energy at 298.15 K (kcal/mol): -1791.0794859211