Molecule SMILES: O=C1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 3.48803, 1.88908, 1.50743
Dipole moment mu (Debye): 2.8543
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 847.6435
Zero-point vibrational energy (Hartree): 0.10664
Internal energy at 0 K (Hartree): -345.337604
Internal energy at 298.15 K (Hartree): -345.330779
Enthalpy at 298.15 K (Hartree): -345.329835
Free energy at 298.15 K (Hartree): -345.368506
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1470.870428347
Atomization energy at 298.15 K (kcal/mol): -1479.031810401
Atomization enthalpy at 298.15 K (kcal/mol): -1486.736365903
Atomization free energy at 298.15 K (kcal/mol): -1376.8758552371