Molecule SMILES: OC1(C=O)C2NC1C=C2
Rotational constants A, B, C (GHz): 3.09278, 1.60538, 1.31365
Dipole moment mu (Debye): 3.2304
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 965.2188
Zero-point vibrational energy (Hartree): 0.124798
Internal energy at 0 K (Hartree): -437.83214
Internal energy at 298.15 K (Hartree): -437.825014
Enthalpy at 298.15 K (Hartree): -437.82407
Free energy at 298.15 K (Hartree): -437.863491
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1591.725524202
Atomization energy at 298.15 K (kcal/mol): -1601.474504026
Atomization enthalpy at 298.15 K (kcal/mol): -1610.364424029
Atomization free energy at 298.15 K (kcal/mol): -1481.635972751