Molecule SMILES: CC(C)N1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.66737, 1.14005, 1.00758
Dipole moment mu (Debye): 2.6743
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1306.0433
Zero-point vibrational energy (Hartree): 0.180911
Internal energy at 0 K (Hartree): -420.420072
Internal energy at 298.15 K (Hartree): -420.40974
Enthalpy at 298.15 K (Hartree): -420.408796
Free energy at 298.15 K (Hartree): -420.455435
Heat capacity at 298.15 K (cal/mol K): 37.833
Atomization energy at 0 K (kcal/mol): -1947.7019672671
Atomization energy at 298.15 K (kcal/mol): -1959.8819169571
Atomization enthalpy at 298.15 K (kcal/mol): -1971.736816985
Atomization free energy at 298.15 K (kcal/mol): -1806.6504942471