Molecule SMILES: OC12CC1C1(OC21)C#C
Rotational constants A, B, C (GHz): 3.74203, 1.19136, 1.15771
Dipole moment mu (Debye): 1.2647
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1089.5171
Zero-point vibrational energy (Hartree): 0.109612
Internal energy at 0 K (Hartree): -420.501028
Internal energy at 298.15 K (Hartree): -420.493188
Enthalpy at 298.15 K (Hartree): -420.492244
Free energy at 298.15 K (Hartree): -420.532978
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1532.8965554521
Atomization energy at 298.15 K (kcal/mol): -1541.3095686151
Atomization enthalpy at 298.15 K (kcal/mol): -1549.606492613
Atomization free energy at 298.15 K (kcal/mol): -1430.176469697