Molecule SMILES: N=CN1C=CCCC1=O
Rotational constants A, B, C (GHz): 2.65614, 1.54656, 1.00365
Dipole moment mu (Debye): 1.7517
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1147.5049
Zero-point vibrational energy (Hartree): 0.138327
Internal energy at 0 K (Hartree): -418.063153
Internal energy at 298.15 K (Hartree): -418.055336
Enthalpy at 298.15 K (Hartree): -418.054392
Free energy at 298.15 K (Hartree): -418.095656
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1724.417322324
Atomization energy at 298.15 K (kcal/mol): -1734.621246173
Atomization enthalpy at 298.15 K (kcal/mol): -1744.104162181
Atomization free energy at 298.15 K (kcal/mol): -1608.313097108