Molecule SMILES: CN1CC(=O)C12CCC2
Rotational constants A, B, C (GHz): 2.15102, 1.74506, 1.1673
Dipole moment mu (Debye): 2.5931
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1125.2176
Zero-point vibrational energy (Hartree): 0.170036
Internal energy at 0 K (Hartree): -403.130711
Internal energy at 298.15 K (Hartree): -403.121908
Enthalpy at 298.15 K (Hartree): -403.120964
Free energy at 298.15 K (Hartree): -403.164178
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1915.072126776
Atomization energy at 298.15 K (kcal/mol): -1927.3236124921
Atomization enthalpy at 298.15 K (kcal/mol): -1938.585516515
Atomization free energy at 298.15 K (kcal/mol): -1779.824484497