Molecule SMILES: CC1C2C3C(C2=O)C13C
Rotational constants A, B, C (GHz): 2.55311, 1.65196, 1.30148
Dipole moment mu (Debye): 3.6738
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1051.3144
Zero-point vibrational energy (Hartree): 0.158356
Internal energy at 0 K (Hartree): -385.872902
Internal energy at 298.15 K (Hartree): -385.86461
Enthalpy at 298.15 K (Hartree): -385.863666
Free energy at 298.15 K (Hartree): -385.905339
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1902.2414502531
Atomization energy at 298.15 K (kcal/mol): -1913.9256678331
Atomization enthalpy at 298.15 K (kcal/mol): -1924.594575851
Atomization free energy at 298.15 K (kcal/mol): -1773.3410615091