Molecule SMILES: CC(C)N1CC1C=O
Rotational constants A, B, C (GHz): 3.55904, 1.34881, 1.08385
Dipole moment mu (Debye): 2.8986
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1126.8824
Zero-point vibrational energy (Hartree): 0.163027
Internal energy at 0 K (Hartree): -365.046267
Internal energy at 298.15 K (Hartree): -365.037299
Enthalpy at 298.15 K (Hartree): -365.036355
Free energy at 298.15 K (Hartree): -365.079835
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1765.930807728
Atomization energy at 298.15 K (kcal/mol): -1777.1895742061
Atomization enthalpy at 298.15 K (kcal/mol): -1787.859109733
Atomization free energy at 298.15 K (kcal/mol): -1639.873662263