Molecule SMILES: CC(C)(OC=O)C1CN1
Rotational constants A, B, C (GHz): 2.2372, 1.24373, 1.04207
Dipole moment mu (Debye): 3.8482
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1256.6957
Zero-point vibrational energy (Hartree): 0.168668
Internal energy at 0 K (Hartree): -440.283755
Internal energy at 298.15 K (Hartree): -440.273893
Enthalpy at 298.15 K (Hartree): -440.272949
Free energy at 298.15 K (Hartree): -440.318429
Heat capacity at 298.15 K (cal/mol K): 35.985
Atomization energy at 0 K (kcal/mol): -1874.4327614091
Atomization energy at 298.15 K (kcal/mol): -1886.019087585
Atomization enthalpy at 298.15 K (kcal/mol): -1897.280991608
Atomization free energy at 298.15 K (kcal/mol): -1739.686498821