Molecule SMILES: CC1C2CC2OC1C#C
Rotational constants A, B, C (GHz): 2.29192, 1.68406, 1.32638
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1052.6303
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -385.840948
Internal energy at 298.15 K (Hartree): -385.832557
Enthalpy at 298.15 K (Hartree): -385.831612
Free energy at 298.15 K (Hartree): -385.873584
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1882.1900276671
Atomization energy at 298.15 K (kcal/mol): -1893.8121218561
Atomization enthalpy at 298.15 K (kcal/mol): -1904.480402365
Atomization free energy at 298.15 K (kcal/mol): -1753.4145132141