Molecule SMILES: CC1NC2(CCC2)C1=O
Rotational constants A, B, C (GHz): 3.15756, 1.24299, 1.08128
Dipole moment mu (Debye): 2.5116
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1211.1099
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -403.140523
Internal energy at 298.15 K (Hartree): -403.131661
Enthalpy at 298.15 K (Hartree): -403.130717
Free energy at 298.15 K (Hartree): -403.174228
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1921.229245084
Atomization energy at 298.15 K (kcal/mol): -1933.4437077691
Atomization enthalpy at 298.15 K (kcal/mol): -1944.705611792
Atomization free energy at 298.15 K (kcal/mol): -1786.1309499471