Molecule SMILES: CN1C2CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.71202, 1.5157, 1.46578
Dipole moment mu (Debye): 3.2994
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1026.0099
Zero-point vibrational energy (Hartree): 0.173279
Internal energy at 0 K (Hartree): -403.172743
Internal energy at 298.15 K (Hartree): -403.165079
Enthalpy at 298.15 K (Hartree): -403.164135
Free energy at 298.15 K (Hartree): -403.20457
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1941.4475850641
Atomization energy at 298.15 K (kcal/mol): -1954.4138035311
Atomization enthalpy at 298.15 K (kcal/mol): -1965.675707554
Atomization free energy at 298.15 K (kcal/mol): -1805.170828025