Molecule SMILES: CC1C2N(C)CC12O
Rotational constants A, B, C (GHz): 2.90701, 1.94687, 1.45166
Dipole moment mu (Debye): 2.0402
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 940.6711
Zero-point vibrational energy (Hartree): 0.163979
Internal energy at 0 K (Hartree): -365.005289
Internal energy at 298.15 K (Hartree): -364.99672
Enthalpy at 298.15 K (Hartree): -364.995776
Free energy at 298.15 K (Hartree): -365.037626
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1740.216743926
Atomization energy at 298.15 K (kcal/mol): -1751.725886495
Atomization enthalpy at 298.15 K (kcal/mol): -1762.395422022
Atomization free energy at 298.15 K (kcal/mol): -1613.387134882