Molecule SMILES: COCC(O)C(N)=O
Rotational constants A, B, C (GHz): 3.37697, 1.35845, 1.02682
Dipole moment mu (Debye): 4.2292
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1128.6775
Zero-point vibrational energy (Hartree): 0.140996
Internal energy at 0 K (Hartree): -438.160511
Internal energy at 298.15 K (Hartree): -438.151487
Enthalpy at 298.15 K (Hartree): -438.150543
Free energy at 298.15 K (Hartree): -438.194463
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1564.6108603121
Atomization energy at 298.15 K (kcal/mol): -1574.05612578
Atomization enthalpy at 298.15 K (kcal/mol): -1583.539669297
Atomization free energy at 298.15 K (kcal/mol): -1451.653592731