Molecule SMILES: CC1(CC1)C1OC1C#C
Rotational constants A, B, C (GHz): 2.87317, 1.1807, 1.03701
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1233.2986
Zero-point vibrational energy (Hartree): 0.156621
Internal energy at 0 K (Hartree): -385.819305
Internal energy at 298.15 K (Hartree): -385.810062
Enthalpy at 298.15 K (Hartree): -385.809118
Free energy at 298.15 K (Hartree): -385.853815
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1868.60885038
Atomization energy at 298.15 K (kcal/mol): -1879.6963069011
Atomization enthalpy at 298.15 K (kcal/mol): -1890.365214919
Atomization free energy at 298.15 K (kcal/mol): -1741.0092877931