Molecule SMILES: O=C1C2CC2CC1C#C
Rotational constants A, B, C (GHz): 2.2702, 1.66425, 1.30434
Dipole moment mu (Debye): 3.1648
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1035.5548
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -384.674868
Internal energy at 298.15 K (Hartree): -384.666986
Enthalpy at 298.15 K (Hartree): -384.666042
Free energy at 298.15 K (Hartree): -384.707279
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1778.3159528611
Atomization energy at 298.15 K (kcal/mol): -1788.4803436431
Atomization enthalpy at 298.15 K (kcal/mol): -1797.963259651
Atomization free energy at 298.15 K (kcal/mol): -1662.770210655