Molecule SMILES: C1OC1C1CC2CC12
Rotational constants A, B, C (GHz): 5.12322, 1.36672, 1.2305
Dipole moment mu (Debye): 1.8051
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1014.8795
Zero-point vibrational energy (Hartree): 0.154606
Internal energy at 0 K (Hartree): -347.746145
Internal energy at 298.15 K (Hartree): -347.73903
Enthalpy at 298.15 K (Hartree): -347.738086
Free energy at 298.15 K (Hartree): -347.777867
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1726.548342888
Atomization energy at 298.15 K (kcal/mol): -1738.081958308
Atomization enthalpy at 298.15 K (kcal/mol): -1748.15849783
Atomization free energy at 298.15 K (kcal/mol): -1606.326403614