Molecule SMILES: CC(C)C1CN1C=O
Rotational constants A, B, C (GHz): 3.04834, 1.47263, 1.35181
Dipole moment mu (Debye): 3.7956
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1029.3977
Zero-point vibrational energy (Hartree): 0.164138
Internal energy at 0 K (Hartree): -365.0611
Internal energy at 298.15 K (Hartree): -365.0522
Enthalpy at 298.15 K (Hartree): -365.051255
Free energy at 298.15 K (Hartree): -365.094649
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1775.2386487251
Atomization energy at 298.15 K (kcal/mol): -1786.5400858151
Atomization enthalpy at 298.15 K (kcal/mol): -1797.208993833
Atomization free energy at 298.15 K (kcal/mol): -1649.1695805891