Molecule SMILES: CC1NC1COCC#C
Rotational constants A, B, C (GHz): 5.77289, 0.59588, 0.56491
Dipole moment mu (Debye): 1.6726
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1962.3456
Zero-point vibrational energy (Hartree): 0.168112
Internal energy at 0 K (Hartree): -403.07068
Internal energy at 298.15 K (Hartree): -403.060371
Enthalpy at 298.15 K (Hartree): -403.059427
Free energy at 298.15 K (Hartree): -403.10727
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1877.402133997
Atomization energy at 298.15 K (kcal/mol): -1888.708591159
Atomization enthalpy at 298.15 K (kcal/mol): -1899.970495182
Atomization free energy at 298.15 K (kcal/mol): -1744.1142023251