Molecule SMILES: CCC12CCC1C2C=O
Rotational constants A, B, C (GHz): 1.97777, 1.40644, 1.00104
Dipole moment mu (Debye): 3.5215
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1286.5591
Zero-point vibrational energy (Hartree): 0.181659
Internal energy at 0 K (Hartree): -387.078449
Internal energy at 298.15 K (Hartree): -387.069229
Enthalpy at 298.15 K (Hartree): -387.068285
Free energy at 298.15 K (Hartree): -387.112758
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -2030.881422762
Atomization energy at 298.15 K (kcal/mol): -2043.7604174781
Atomization enthalpy at 298.15 K (kcal/mol): -2055.615317506
Atomization free energy at 298.15 K (kcal/mol): -1889.7847690941