Molecule SMILES: CC1(OC1C1CO1)C#C
Rotational constants A, B, C (GHz): 4.23766, 1.02467, 0.93228
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1266.777
Zero-point vibrational energy (Hartree): 0.132608
Internal energy at 0 K (Hartree): -421.745004
Internal energy at 298.15 K (Hartree): -421.735975
Enthalpy at 298.15 K (Hartree): -421.73503
Free energy at 298.15 K (Hartree): -421.778798
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1685.6510713221
Atomization energy at 298.15 K (kcal/mol): -1695.0950817721
Atomization enthalpy at 298.15 K (kcal/mol): -1704.577370271
Atomization free energy at 298.15 K (kcal/mol): -1570.717150391