Molecule SMILES: C1C=CNC1=O
Rotational constants A, B, C (GHz): 8.19502, 3.72327, 2.60109
Dipole moment mu (Debye): 3.246
Isotropic polarizability alpha (Bohr^3): 47.64
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 473.5305
Zero-point vibrational energy (Hartree): 0.08615
Internal energy at 0 K (Hartree): -285.335887
Internal energy at 298.15 K (Hartree): -285.330807
Enthalpy at 298.15 K (Hartree): -285.329863
Free energy at 298.15 K (Hartree): -285.364182
Heat capacity at 298.15 K (cal/mol K): 18.76
Atomization energy at 0 K (kcal/mol): -1128.884925946
Atomization energy at 298.15 K (kcal/mol): -1135.473770446
Atomization enthalpy at 298.15 K (kcal/mol): -1141.400592951
Atomization free energy at 298.15 K (kcal/mol): -1057.88604765