Molecule SMILES: OC(C#C)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.21242, 1.25171, 1.03384
Dipole moment mu (Debye): 2.5845
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1130.7565
Zero-point vibrational energy (Hartree): 0.100306
Internal energy at 0 K (Hartree): -436.667512
Internal energy at 298.15 K (Hartree): -436.65941
Enthalpy at 298.15 K (Hartree): -436.658466
Free energy at 298.15 K (Hartree): -436.701036
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1488.762592464
Atomization energy at 298.15 K (kcal/mol): -1496.122018016
Atomization enthalpy at 298.15 K (kcal/mol): -1503.825946009
Atomization free energy at 298.15 K (kcal/mol): -1393.407579842