Molecule SMILES: OCC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.16055, 1.64278, 1.12628
Dipole moment mu (Debye): 1.8941
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1126.7325
Zero-point vibrational energy (Hartree): 0.158846
Internal energy at 0 K (Hartree): -385.819263
Internal energy at 298.15 K (Hartree): -385.810611
Enthalpy at 298.15 K (Hartree): -385.809666
Free energy at 298.15 K (Hartree): -385.852381
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -1868.582495002
Atomization energy at 298.15 K (kcal/mol): -1880.040809342
Atomization enthalpy at 298.15 K (kcal/mol): -1890.709089851
Atomization free energy at 298.15 K (kcal/mol): -1740.109439887