Molecule SMILES: O=CC12CC(C1)(C2)C#C
Rotational constants A, B, C (GHz): 5.5059, 0.92679, 0.90912
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1285.593
Zero-point vibrational energy (Hartree): 0.134577
Internal energy at 0 K (Hartree): -384.616629
Internal energy at 298.15 K (Hartree): -384.60839
Enthalpy at 298.15 K (Hartree): -384.607445
Free energy at 298.15 K (Hartree): -384.649701
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1741.77045621
Atomization energy at 298.15 K (kcal/mol): -1751.710826279
Atomization enthalpy at 298.15 K (kcal/mol): -1761.193114778
Atomization free energy at 298.15 K (kcal/mol): -1626.639497453