Molecule SMILES: OC1(CC1C#C)C#C
Rotational constants A, B, C (GHz): 4.59704, 1.30788, 1.25273
Dipole moment mu (Debye): 1.7684
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 990.6015
Zero-point vibrational energy (Hartree): 0.103401
Internal energy at 0 K (Hartree): -345.3118
Internal energy at 298.15 K (Hartree): -345.303453
Enthalpy at 298.15 K (Hartree): -345.302509
Free energy at 298.15 K (Hartree): -345.344115
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1454.678186111
Atomization energy at 298.15 K (kcal/mol): -1461.884499467
Atomization enthalpy at 298.15 K (kcal/mol): -1469.589054969
Atomization free energy at 298.15 K (kcal/mol): -1361.570283218