Molecule SMILES: OCC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 2.67715, 1.19443, 0.94773
Dipole moment mu (Debye): 1.8123
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1276.4416
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -385.791911
Internal energy at 298.15 K (Hartree): -385.783311
Enthalpy at 298.15 K (Hartree): -385.782367
Free energy at 298.15 K (Hartree): -385.82538
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1851.4188688341
Atomization energy at 298.15 K (kcal/mol): -1862.9098136421
Atomization enthalpy at 298.15 K (kcal/mol): -1873.57872166
Atomization free energy at 298.15 K (kcal/mol): -1723.1660693781