Molecule SMILES: COC=NCCCC#C
Rotational constants A, B, C (GHz): 3.65879, 0.55362, 0.48665
Dipole moment mu (Debye): 2.3461
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 2195.9187
Zero-point vibrational energy (Hartree): 0.167536
Internal energy at 0 K (Hartree): -403.104578
Internal energy at 298.15 K (Hartree): -403.093603
Enthalpy at 298.15 K (Hartree): -403.092658
Free energy at 298.15 K (Hartree): -403.142326
Heat capacity at 298.15 K (cal/mol K): 37.392
Atomization energy at 0 K (kcal/mol): -1898.673434079
Atomization energy at 298.15 K (kcal/mol): -1909.561970247
Atomization enthalpy at 298.15 K (kcal/mol): -1920.823246761
Atomization free energy at 298.15 K (kcal/mol): -1766.1121578291