Molecule SMILES: CC1(C)OC(=O)C1(C)N
Rotational constants A, B, C (GHz): 2.06266, 1.5384, 1.39642
Dipole moment mu (Debye): 4.1653
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1099.9559
Zero-point vibrational energy (Hartree): 0.168389
Internal energy at 0 K (Hartree): -440.321516
Internal energy at 298.15 K (Hartree): -440.311381
Enthalpy at 298.15 K (Hartree): -440.310437
Free energy at 298.15 K (Hartree): -440.356046
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -1898.128128758
Atomization energy at 298.15 K (kcal/mol): -1909.543144977
Atomization enthalpy at 298.15 K (kcal/mol): -1920.805049
Atomization free energy at 298.15 K (kcal/mol): -1763.291504874