Molecule SMILES: O=CC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.00102, 1.67932, 1.0964
Dipole moment mu (Debye): 3.0198
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1123.3399
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -384.628078
Internal energy at 298.15 K (Hartree): -384.619637
Enthalpy at 298.15 K (Hartree): -384.618692
Free energy at 298.15 K (Hartree): -384.661766
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1748.9548067511
Atomization energy at 298.15 K (kcal/mol): -1758.768420002
Atomization enthalpy at 298.15 K (kcal/mol): -1768.250708501
Atomization free energy at 298.15 K (kcal/mol): -1634.210393538