Molecule SMILES: CCC12CCC1(CC)O2
Rotational constants A, B, C (GHz): 2.79596, 1.12347, 0.92881
Dipole moment mu (Debye): 1.6999
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1405.8899
Zero-point vibrational energy (Hartree): 0.203933
Internal energy at 0 K (Hartree): -388.27652
Internal energy at 298.15 K (Hartree): -388.266457
Enthalpy at 298.15 K (Hartree): -388.265512
Free energy at 298.15 K (Hartree): -388.311791
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -2154.8301379871
Atomization energy at 298.15 K (kcal/mol): -2168.9572481041
Atomization enthalpy at 298.15 K (kcal/mol): -2181.997512633
Atomization free energy at 298.15 K (kcal/mol): -2000.9661862051