Molecule SMILES: OC1C2CCOC12C#C
Rotational constants A, B, C (GHz): 2.58753, 1.51551, 1.25153
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1054.5387
Zero-point vibrational energy (Hartree): 0.135394
Internal energy at 0 K (Hartree): -421.771623
Internal energy at 298.15 K (Hartree): -421.763543
Enthalpy at 298.15 K (Hartree): -421.762599
Free energy at 298.15 K (Hartree): -421.804001
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1702.354733393
Atomization energy at 298.15 K (kcal/mol): -1712.394249884
Atomization enthalpy at 298.15 K (kcal/mol): -1721.877165892
Atomization free energy at 298.15 K (kcal/mol): -1586.532259718