Molecule SMILES: CC1NC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.55558, 1.72795, 1.36368
Dipole moment mu (Debye): 2.4812
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 949.8577
Zero-point vibrational energy (Hartree): 0.141365
Internal energy at 0 K (Hartree): -363.846685
Internal energy at 298.15 K (Hartree): -363.838761
Enthalpy at 298.15 K (Hartree): -363.837817
Free energy at 298.15 K (Hartree): -363.879048
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1641.033926404
Atomization energy at 298.15 K (kcal/mol): -1651.17070679
Atomization enthalpy at 298.15 K (kcal/mol): -1660.654250307
Atomization free energy at 298.15 K (kcal/mol): -1527.591594366