Molecule SMILES: C#CC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.30435, 1.51621, 1.29109
Dipole moment mu (Debye): 1.8688
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1000.4345
Zero-point vibrational energy (Hartree): 0.136631
Internal energy at 0 K (Hartree): -384.607981
Internal energy at 298.15 K (Hartree): -384.601026
Enthalpy at 298.15 K (Hartree): -384.600082
Free energy at 298.15 K (Hartree): -384.639052
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1736.3437583781
Atomization energy at 298.15 K (kcal/mol): -1747.0898500031
Atomization enthalpy at 298.15 K (kcal/mol): -1756.572766011
Atomization free energy at 298.15 K (kcal/mol): -1619.9571541121