Molecule SMILES: CC1CC(O1)C#C
Rotational constants A, B, C (GHz): 8.53206, 1.55615, 1.46178
Dipole moment mu (Debye): 1.7829
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 851.7717
Zero-point vibrational energy (Hartree): 0.12356
Internal energy at 0 K (Hartree): -308.467642
Internal energy at 298.15 K (Hartree): -308.460336
Enthalpy at 298.15 K (Hartree): -308.459392
Free energy at 298.15 K (Hartree): -308.499218
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1455.9758747231
Atomization energy at 298.15 K (kcal/mol): -1464.723350183
Atomization enthalpy at 298.15 K (kcal/mol): -1473.021529199
Atomization free energy at 298.15 K (kcal/mol): -1358.160399312