Molecule SMILES: OCCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.59628, 0.6586, 0.59086
Dipole moment mu (Debye): 1.4747
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1864.1416
Zero-point vibrational energy (Hartree): 0.168974
Internal energy at 0 K (Hartree): -403.080043
Internal energy at 298.15 K (Hartree): -403.069815
Enthalpy at 298.15 K (Hartree): -403.068871
Free energy at 298.15 K (Hartree): -403.116368
Heat capacity at 298.15 K (cal/mol K): 36.652
Atomization energy at 0 K (kcal/mol): -1883.277500764
Atomization energy at 298.15 K (kcal/mol): -1894.6347861551
Atomization enthalpy at 298.15 K (kcal/mol): -1905.896690178
Atomization free energy at 298.15 K (kcal/mol): -1749.823279207