Molecule SMILES: COCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.58022, 0.69502, 0.62004
Dipole moment mu (Debye): 2.1227
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1821.0685
Zero-point vibrational energy (Hartree): 0.168679
Internal energy at 0 K (Hartree): -403.072402
Internal energy at 298.15 K (Hartree): -403.062231
Enthalpy at 298.15 K (Hartree): -403.061286
Free energy at 298.15 K (Hartree): -403.108651
Heat capacity at 298.15 K (cal/mol K): 36.104
Atomization energy at 0 K (kcal/mol): -1878.4827044951
Atomization energy at 298.15 K (kcal/mol): -1889.8757578991
Atomization enthalpy at 298.15 K (kcal/mol): -1901.137034413
Atomization free energy at 298.15 K (kcal/mol): -1744.9807922541