Molecule SMILES: OCCC1NC1CC#C
Rotational constants A, B, C (GHz): 4.70053, 0.61964, 0.58785
Dipole moment mu (Debye): 2.265
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1886.855
Zero-point vibrational energy (Hartree): 0.168931
Internal energy at 0 K (Hartree): -403.079741
Internal energy at 298.15 K (Hartree): -403.069427
Enthalpy at 298.15 K (Hartree): -403.068483
Free energy at 298.15 K (Hartree): -403.116307
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1883.087993046
Atomization energy at 298.15 K (kcal/mol): -1894.391312663
Atomization enthalpy at 298.15 K (kcal/mol): -1905.653216686
Atomization free energy at 298.15 K (kcal/mol): -1749.7850011581