Molecule SMILES: CC(C)OC(C)C(N)=O
Rotational constants A, B, C (GHz): 2.39303, 1.11675, 0.90883
Dipole moment mu (Debye): 3.9867
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1408.2983
Zero-point vibrational energy (Hartree): 0.190276
Internal energy at 0 K (Hartree): -441.521947
Internal energy at 298.15 K (Hartree): -441.510389
Enthalpy at 298.15 K (Hartree): -441.509445
Free energy at 298.15 K (Hartree): -441.559555
Heat capacity at 298.15 K (cal/mol K): 40.733
Atomization energy at 0 K (kcal/mol): -2023.5577652231
Atomization energy at 298.15 K (kcal/mol): -2035.856941623
Atomization enthalpy at 298.15 K (kcal/mol): -2048.304837656
Atomization free energy at 298.15 K (kcal/mol): -1877.281652269