Molecule SMILES: CC1CC(=CCO1)C#C
Rotational constants A, B, C (GHz): 3.18272, 1.12218, 0.85771
Dipole moment mu (Debye): 0.7004
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1344.9815
Zero-point vibrational energy (Hartree): 0.158378
Internal energy at 0 K (Hartree): -385.875268
Internal energy at 298.15 K (Hartree): -385.86642
Enthalpy at 298.15 K (Hartree): -385.865476
Free energy at 298.15 K (Hartree): -385.908575
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1903.7261365471
Atomization energy at 298.15 K (kcal/mol): -1915.0614591231
Atomization enthalpy at 298.15 K (kcal/mol): -1925.730367141
Atomization free energy at 298.15 K (kcal/mol): -1775.3716806331