Molecule SMILES: O=C1C2CC2C=C1C#C
Rotational constants A, B, C (GHz): 3.30962, 1.3915, 1.06416
Dipole moment mu (Debye): 3.5777
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1096.0836
Zero-point vibrational energy (Hartree): 0.112483
Internal energy at 0 K (Hartree): -383.478906
Internal energy at 298.15 K (Hartree): -383.471387
Enthalpy at 298.15 K (Hartree): -383.470443
Free energy at 298.15 K (Hartree): -383.510855
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1655.690654117
Atomization energy at 298.15 K (kcal/mol): -1664.3057251781
Atomization enthalpy at 298.15 K (kcal/mol): -1672.602649176
Atomization free energy at 298.15 K (kcal/mol): -1553.2259645251