Molecule SMILES: COCC1(C)NC1C=O
Rotational constants A, B, C (GHz): 2.81026, 0.95339, 0.86404
Dipole moment mu (Debye): 2.8954
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1423.025
Zero-point vibrational energy (Hartree): 0.168109
Internal energy at 0 K (Hartree): -440.256532
Internal energy at 298.15 K (Hartree): -440.246288
Enthalpy at 298.15 K (Hartree): -440.245344
Free energy at 298.15 K (Hartree): -440.292488
Heat capacity at 298.15 K (cal/mol K): 36.082
Atomization energy at 0 K (kcal/mol): -1857.350083902
Atomization energy at 298.15 K (kcal/mol): -1868.69670164
Atomization enthalpy at 298.15 K (kcal/mol): -1879.958605663
Atomization free energy at 298.15 K (kcal/mol): -1723.408287852