Molecule SMILES: C#CC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.10864, 1.31345, 1.13547
Dipole moment mu (Debye): 1.1673
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1136.3842
Zero-point vibrational energy (Hartree): 0.1603
Internal energy at 0 K (Hartree): -385.850268
Internal energy at 298.15 K (Hartree): -385.84219
Enthalpy at 298.15 K (Hartree): -385.841245
Free energy at 298.15 K (Hartree): -385.882613
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1888.0384115471
Atomization energy at 298.15 K (kcal/mol): -1899.8569160531
Atomization enthalpy at 298.15 K (kcal/mol): -1910.525196562
Atomization free energy at 298.15 K (kcal/mol): -1759.0802919751