Molecule SMILES: N=CN1C=CCC1=O
Rotational constants A, B, C (GHz): 3.56998, 1.99334, 1.28927
Dipole moment mu (Debye): 1.5243
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 888.2401
Zero-point vibrational energy (Hartree): 0.108691
Internal energy at 0 K (Hartree): -378.77238
Internal energy at 298.15 K (Hartree): -378.765569
Enthalpy at 298.15 K (Hartree): -378.764625
Free energy at 298.15 K (Hartree): -378.803459
Heat capacity at 298.15 K (cal/mol K): 25.348
Atomization energy at 0 K (kcal/mol): -1446.145318729
Atomization energy at 298.15 K (kcal/mol): -1454.314230891
Atomization enthalpy at 298.15 K (kcal/mol): -1462.018786393
Atomization free energy at 298.15 K (kcal/mol): -1351.645600874