Molecule SMILES: OC12CCC11CCC1C2
Rotational constants A, B, C (GHz): 2.47009, 1.6802, 1.50461
Dipole moment mu (Debye): 1.1872
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1021.97
Zero-point vibrational energy (Hartree): 0.182851
Internal energy at 0 K (Hartree): -387.050924
Internal energy at 298.15 K (Hartree): -387.042684
Enthalpy at 298.15 K (Hartree): -387.041739
Free energy at 298.15 K (Hartree): -387.083593
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -2013.6092375371
Atomization energy at 298.15 K (kcal/mol): -2027.103191073
Atomization enthalpy at 298.15 K (kcal/mol): -2038.957463592
Atomization free energy at 298.15 K (kcal/mol): -1871.483469109