Molecule SMILES: CC1C(CC=C1C)C=O
Rotational constants A, B, C (GHz): 2.83418, 1.15494, 0.88447
Dipole moment mu (Debye): 2.9588
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1350.4886
Zero-point vibrational energy (Hartree): 0.181238
Internal energy at 0 K (Hartree): -387.126443
Internal energy at 298.15 K (Hartree): -387.116873
Enthalpy at 298.15 K (Hartree): -387.115929
Free energy at 298.15 K (Hartree): -387.161379
Heat capacity at 298.15 K (cal/mol K): 35.21
Atomization energy at 0 K (kcal/mol): -2060.9980897081
Atomization energy at 298.15 K (kcal/mol): -2073.6574562741
Atomization enthalpy at 298.15 K (kcal/mol): -2085.512356302
Atomization free energy at 298.15 K (kcal/mol): -1920.2948841831