Molecule SMILES: CC(C)C1(N)COC1=O
Rotational constants A, B, C (GHz): 2.09793, 1.43284, 1.38092
Dipole moment mu (Debye): 2.8507
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1115.8536
Zero-point vibrational energy (Hartree): 0.170272
Internal energy at 0 K (Hartree): -440.308548
Internal energy at 298.15 K (Hartree): -440.29892
Enthalpy at 298.15 K (Hartree): -440.297975
Free energy at 298.15 K (Hartree): -440.342824
Heat capacity at 298.15 K (cal/mol K): 35.781
Atomization energy at 0 K (kcal/mol): -1889.990592046
Atomization energy at 298.15 K (kcal/mol): -1901.7237553281
Atomization enthalpy at 298.15 K (kcal/mol): -1912.9850318421
Atomization free energy at 298.15 K (kcal/mol): -1754.994580876