Molecule SMILES: CC1C2CCC11COC21
Rotational constants A, B, C (GHz): 2.60502, 1.71304, 1.50744
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1005.4048
Zero-point vibrational energy (Hartree): 0.184975
Internal energy at 0 K (Hartree): -387.028678
Internal energy at 298.15 K (Hartree): -387.021349
Enthalpy at 298.15 K (Hartree): -387.020405
Free energy at 298.15 K (Hartree): -387.05984
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1999.6496723231
Atomization energy at 298.15 K (kcal/mol): -2013.7152865581
Atomization enthalpy at 298.15 K (kcal/mol): -2025.570186586
Atomization free energy at 298.15 K (kcal/mol): -1856.5782478321