Molecule SMILES: N=COCC1=CCOC1
Rotational constants A, B, C (GHz): 5.81476, 0.71214, 0.64208
Dipole moment mu (Debye): 2.7429
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1683.9815
Zero-point vibrational energy (Hartree): 0.146857
Internal energy at 0 K (Hartree): -439.075655
Internal energy at 298.15 K (Hartree): -439.06643
Enthalpy at 298.15 K (Hartree): -439.065486
Free energy at 298.15 K (Hartree): -439.112162
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1744.190758423
Atomization energy at 298.15 K (kcal/mol): -1754.399702344
Atomization enthalpy at 298.15 K (kcal/mol): -1764.475614357
Atomization free energy at 298.15 K (kcal/mol): -1623.965681604