Molecule SMILES: CC1COCC1(O)C#C
Rotational constants A, B, C (GHz): 2.31558, 1.50431, 1.18356
Dipole moment mu (Debye): 1.6829
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1122.8117
Zero-point vibrational energy (Hartree): 0.157212
Internal energy at 0 K (Hartree): -422.992967
Internal energy at 298.15 K (Hartree): -422.983411
Enthalpy at 298.15 K (Hartree): -422.982467
Free energy at 298.15 K (Hartree): -423.027148
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1840.9074655751
Atomization energy at 298.15 K (kcal/mol): -1851.79788427
Atomization enthalpy at 298.15 K (kcal/mol): -1862.466792288
Atomization free energy at 298.15 K (kcal/mol): -1712.845428855