Molecule SMILES: CC12CCCOC1C2O
Rotational constants A, B, C (GHz): 2.15376, 1.66766, 1.40708
Dipole moment mu (Debye): 1.887
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1071.4276
Zero-point vibrational energy (Hartree): 0.183577
Internal energy at 0 K (Hartree): -424.215983
Internal energy at 298.15 K (Hartree): -424.207488
Enthalpy at 298.15 K (Hartree): -424.206543
Free energy at 298.15 K (Hartree): -424.248435
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1980.5093928051
Atomization energy at 298.15 K (kcal/mol): -1993.8427040371
Atomization enthalpy at 298.15 K (kcal/mol): -2005.6969765561
Atomization free energy at 298.15 K (kcal/mol): -1837.991431252