Molecule SMILES: OC1C2CC1C(C2)C#C
Rotational constants A, B, C (GHz): 4.01467, 1.11852, 1.0658
Dipole moment mu (Debye): 1.0904
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1178.7902
Zero-point vibrational energy (Hartree): 0.159761
Internal energy at 0 K (Hartree): -385.839339
Internal energy at 298.15 K (Hartree): -385.831211
Enthalpy at 298.15 K (Hartree): -385.830267
Free energy at 298.15 K (Hartree): -385.871661
Heat capacity at 298.15 K (cal/mol K): 32.492
Atomization energy at 0 K (kcal/mol): -1881.180365686
Atomization energy at 298.15 K (kcal/mol): -1892.9674947421
Atomization enthalpy at 298.15 K (kcal/mol): -1903.63640276
Atomization free energy at 298.15 K (kcal/mol): -1752.2078134071