Molecule SMILES: C#CC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.26484, 1.76427, 1.10731
Dipole moment mu (Debye): 1.8693
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1089.8895
Zero-point vibrational energy (Hartree): 0.135187
Internal energy at 0 K (Hartree): -384.645123
Internal energy at 298.15 K (Hartree): -384.637092
Enthalpy at 298.15 K (Hartree): -384.636148
Free energy at 298.15 K (Hartree): -384.677898
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1759.6506976561
Atomization energy at 298.15 K (kcal/mol): -1769.7215895971
Atomization enthalpy at 298.15 K (kcal/mol): -1779.204505605
Atomization free energy at 298.15 K (kcal/mol): -1644.3333687261