Molecule SMILES: OCC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.48677, 1.81538, 1.26337
Dipole moment mu (Debye): 4.0098
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 902.1657
Zero-point vibrational energy (Hartree): 0.108678
Internal energy at 0 K (Hartree): -415.899839
Internal energy at 298.15 K (Hartree): -415.892676
Enthalpy at 298.15 K (Hartree): -415.891732
Free energy at 298.15 K (Hartree): -415.931608
Heat capacity at 298.15 K (cal/mol K): 26.015
Atomization energy at 0 K (kcal/mol): -1389.451135597
Atomization energy at 298.15 K (kcal/mol): -1397.398537082
Atomization enthalpy at 298.15 K (kcal/mol): -1405.103092584
Atomization free energy at 298.15 K (kcal/mol): -1295.12837528