Molecule SMILES: CC(C)CC1CNC1=O
Rotational constants A, B, C (GHz): 2.8519, 0.94187, 0.8609
Dipole moment mu (Debye): 3.3284
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1483.0505
Zero-point vibrational energy (Hartree): 0.193462
Internal energy at 0 K (Hartree): -404.382944
Internal energy at 298.15 K (Hartree): -404.372837
Enthalpy at 298.15 K (Hartree): -404.371893
Free energy at 298.15 K (Hartree): -404.418693
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -2073.0079844591
Atomization energy at 298.15 K (kcal/mol): -2086.2183039271
Atomization enthalpy at 298.15 K (kcal/mol): -2098.66619996
Atomization free energy at 298.15 K (kcal/mol): -1925.8213559461