Molecule SMILES: COC12C3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.74863, 1.68686, 1.29581
Dipole moment mu (Debye): 4.0676
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 994.8365
Zero-point vibrational energy (Hartree): 0.123563
Internal energy at 0 K (Hartree): -437.813113
Internal energy at 298.15 K (Hartree): -437.805348
Enthalpy at 298.15 K (Hartree): -437.804404
Free energy at 298.15 K (Hartree): -437.845737
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1579.785910459
Atomization energy at 298.15 K (kcal/mol): -1589.1339120321
Atomization enthalpy at 298.15 K (kcal/mol): -1598.023832035
Atomization free energy at 298.15 K (kcal/mol): -1470.4951779651