Molecule SMILES: CC(C)N1C2CC1C2O
Rotational constants A, B, C (GHz): 2.44217, 1.32127, 1.18999
Dipole moment mu (Debye): 2.0966
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1207.7827
Zero-point vibrational energy (Hartree): 0.192775
Internal energy at 0 K (Hartree): -404.266621
Internal energy at 298.15 K (Hartree): -404.257269
Enthalpy at 298.15 K (Hartree): -404.256325
Free energy at 298.15 K (Hartree): -404.300789
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -2000.014255052
Atomization energy at 298.15 K (kcal/mol): -2013.6983438151
Atomization enthalpy at 298.15 K (kcal/mol): -2026.146239848
Atomization free energy at 298.15 K (kcal/mol): -1851.83553481