Molecule SMILES: C#CC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.33025, 1.53715, 1.13449
Dipole moment mu (Debye): 1.3254
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1092.0673
Zero-point vibrational energy (Hartree): 0.109657
Internal energy at 0 K (Hartree): -383.375952
Internal energy at 298.15 K (Hartree): -383.367644
Enthalpy at 298.15 K (Hartree): -383.366699
Free energy at 298.15 K (Hartree): -383.408686
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1591.086092531
Atomization energy at 298.15 K (kcal/mol): -1599.2060589911
Atomization enthalpy at 298.15 K (kcal/mol): -1607.50235548
Atomization free energy at 298.15 K (kcal/mol): -1489.113997504