Molecule SMILES: CC#CC1CC(O1)C=O
Rotational constants A, B, C (GHz): 7.32852, 0.64787, 0.62615
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1764.1546
Zero-point vibrational energy (Hartree): 0.132759
Internal energy at 0 K (Hartree): -421.78678
Internal energy at 298.15 K (Hartree): -421.776981
Enthalpy at 298.15 K (Hartree): -421.776037
Free energy at 298.15 K (Hartree): -421.824146
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1711.8658873061
Atomization energy at 298.15 K (kcal/mol): -1720.8267158261
Atomization enthalpy at 298.15 K (kcal/mol): -1730.309631834
Atomization free energy at 298.15 K (kcal/mol): -1599.1734285231