Molecule SMILES: COC1CCC11CC1C
Rotational constants A, B, C (GHz): 2.15907, 1.38677, 1.01015
Dipole moment mu (Debye): 1.0201
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1311.5929
Zero-point vibrational energy (Hartree): 0.204546
Internal energy at 0 K (Hartree): -388.261816
Internal energy at 298.15 K (Hartree): -388.251986
Enthalpy at 298.15 K (Hartree): -388.251041
Free energy at 298.15 K (Hartree): -388.296527
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -2145.6032456511
Atomization energy at 298.15 K (kcal/mol): -2159.8765653651
Atomization enthalpy at 298.15 K (kcal/mol): -2172.916829894
Atomization free energy at 298.15 K (kcal/mol): -1991.387888829