Molecule SMILES: CC1C(C#C)C1(C)O
Rotational constants A, B, C (GHz): 2.73909, 1.65981, 1.41314
Dipole moment mu (Debye): 0.8499
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 984.9122
Zero-point vibrational energy (Hartree): 0.150386
Internal energy at 0 K (Hartree): -347.763714
Internal energy at 298.15 K (Hartree): -347.754484
Enthalpy at 298.15 K (Hartree): -347.75354
Free energy at 298.15 K (Hartree): -347.796722
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1737.573048509
Atomization energy at 298.15 K (kcal/mol): -1747.7794823941
Atomization enthalpy at 298.15 K (kcal/mol): -1757.856021916
Atomization free energy at 298.15 K (kcal/mol): -1618.158085809