Molecule SMILES: CC#CC12OC1CC2C
Rotational constants A, B, C (GHz): 3.22478, 0.95139, 0.83889
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1471.0169
Zero-point vibrational energy (Hartree): 0.156949
Internal energy at 0 K (Hartree): -385.836703
Internal energy at 298.15 K (Hartree): -385.827154
Enthalpy at 298.15 K (Hartree): -385.82621
Free energy at 298.15 K (Hartree): -385.87263
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -1879.526251962
Atomization energy at 298.15 K (kcal/mol): -1890.4216907291
Atomization enthalpy at 298.15 K (kcal/mol): -1901.090598747
Atomization free energy at 298.15 K (kcal/mol): -1752.8158696281