Molecule SMILES: O=C1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.02506, 1.44425, 1.30989
Dipole moment mu (Debye): 2.7576
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 923.5125
Zero-point vibrational energy (Hartree): 0.10581
Internal energy at 0 K (Hartree): -345.362115
Internal energy at 298.15 K (Hartree): -345.355032
Enthalpy at 298.15 K (Hartree): -345.354088
Free energy at 298.15 K (Hartree): -345.393339
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1486.2513014461
Atomization energy at 298.15 K (kcal/mol): -1494.2507861781
Atomization enthalpy at 298.15 K (kcal/mol): -1501.95534168
Atomization free energy at 298.15 K (kcal/mol): -1392.458786234