Molecule SMILES: CC(O)COC(N)=O
Rotational constants A, B, C (GHz): 4.67266, 0.99054, 0.88675
Dipole moment mu (Debye): 2.3941
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1287.761
Zero-point vibrational energy (Hartree): 0.14037
Internal energy at 0 K (Hartree): -438.180702
Internal energy at 298.15 K (Hartree): -438.17124
Enthalpy at 298.15 K (Hartree): -438.170296
Free energy at 298.15 K (Hartree): -438.216111
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1577.2808945311
Atomization energy at 298.15 K (kcal/mol): -1586.451311057
Atomization enthalpy at 298.15 K (kcal/mol): -1595.934854574
Atomization free energy at 298.15 K (kcal/mol): -1465.237907563