Molecule SMILES: OCC1(CN1)C(O)C#C
Rotational constants A, B, C (GHz): 1.97938, 1.726, 1.06863
Dipole moment mu (Debye): 1.3876
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1137.8805
Zero-point vibrational energy (Hartree): 0.146114
Internal energy at 0 K (Hartree): -439.010337
Internal energy at 298.15 K (Hartree): -439.001036
Enthalpy at 298.15 K (Hartree): -439.000091
Free energy at 298.15 K (Hartree): -439.044308
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1703.203125561
Atomization energy at 298.15 K (kcal/mol): -1713.364378798
Atomization enthalpy at 298.15 K (kcal/mol): -1723.439663302
Atomization free energy at 298.15 K (kcal/mol): -1581.3866859181