Molecule SMILES: CC#CC1CC=CC1O
Rotational constants A, B, C (GHz): 2.62374, 1.11917, 0.92446
Dipole moment mu (Debye): 1.9013
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1351.3915
Zero-point vibrational energy (Hartree): 0.158629
Internal energy at 0 K (Hartree): -385.876423
Internal energy at 298.15 K (Hartree): -385.867
Enthalpy at 298.15 K (Hartree): -385.866056
Free energy at 298.15 K (Hartree): -385.911868
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1904.4509094421
Atomization energy at 298.15 K (kcal/mol): -1915.4254143431
Atomization enthalpy at 298.15 K (kcal/mol): -1926.094322361
Atomization free energy at 298.15 K (kcal/mol): -1777.4380677701