Molecule SMILES: CC#CC1CC(C)C1O
Rotational constants A, B, C (GHz): 2.44614, 1.02091, 0.99117
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1395.7223
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -387.062491
Internal energy at 298.15 K (Hartree): -387.052158
Enthalpy at 298.15 K (Hartree): -387.051214
Free energy at 298.15 K (Hartree): -387.098846
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -2020.8676341401
Atomization energy at 298.15 K (kcal/mol): -2033.0482113391
Atomization enthalpy at 298.15 K (kcal/mol): -2044.903111367
Atomization free energy at 298.15 K (kcal/mol): -1881.0548638861