Molecule SMILES: CCC1C2CC=CC12O
Rotational constants A, B, C (GHz): 2.16843, 1.47368, 1.20711
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1175.365
Zero-point vibrational energy (Hartree): 0.182434
Internal energy at 0 K (Hartree): -387.088969
Internal energy at 298.15 K (Hartree): -387.080115
Enthalpy at 298.15 K (Hartree): -387.07917
Free energy at 298.15 K (Hartree): -387.122376
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -2037.4828174421
Atomization energy at 298.15 K (kcal/mol): -2050.5914804521
Atomization enthalpy at 298.15 K (kcal/mol): -2062.445752971
Atomization free energy at 298.15 K (kcal/mol): -1895.820150656