Molecule SMILES: CC12CCC1CCOC2
Rotational constants A, B, C (GHz): 2.38106, 1.64816, 1.27205
Dipole moment mu (Debye): 1.273
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1116.7398
Zero-point vibrational energy (Hartree): 0.208241
Internal energy at 0 K (Hartree): -388.292607
Internal energy at 298.15 K (Hartree): -388.284387
Enthalpy at 298.15 K (Hartree): -388.283443
Free energy at 298.15 K (Hartree): -388.324777
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -2164.92487527
Atomization energy at 298.15 K (kcal/mol): -2180.2084844741
Atomization enthalpy at 298.15 K (kcal/mol): -2193.249376512
Atomization free energy at 298.15 K (kcal/mol): -2009.1150180791