Molecule SMILES: CC(=N)OC=O
Rotational constants A, B, C (GHz): 9.27563, 2.24606, 1.83479
Dipole moment mu (Debye): 4.0954
Isotropic polarizability alpha (Bohr^3): 45.3
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 632.4706
Zero-point vibrational energy (Hartree): 0.083113
Internal energy at 0 K (Hartree): -322.460671
Internal energy at 298.15 K (Hartree): -322.454075
Enthalpy at 298.15 K (Hartree): -322.45313
Free energy at 298.15 K (Hartree): -322.491611
Heat capacity at 298.15 K (cal/mol K): 21.35
Atomization energy at 0 K (kcal/mol): -1070.512156239
Atomization energy at 298.15 K (kcal/mol): -1076.149069586
Atomization enthalpy at 298.15 K (kcal/mol): -1082.075264582
Atomization free energy at 298.15 K (kcal/mol): -1000.917015576