Molecule SMILES: CCC1C2CCOC12C
Rotational constants A, B, C (GHz): 2.34329, 1.36964, 1.1096
Dipole moment mu (Debye): 1.2715
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1257.2152
Zero-point vibrational energy (Hartree): 0.205811
Internal energy at 0 K (Hartree): -388.291537
Internal energy at 298.15 K (Hartree): -388.282122
Enthalpy at 298.15 K (Hartree): -388.281178
Free energy at 298.15 K (Hartree): -388.325551
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -2164.2534406401
Atomization energy at 298.15 K (kcal/mol): -2178.7871765891
Atomization enthalpy at 298.15 K (kcal/mol): -2191.828068627
Atomization free energy at 298.15 K (kcal/mol): -2009.6007100451