Molecule SMILES: CC1(CN1)C1OC2CC12
Rotational constants A, B, C (GHz): 3.10897, 1.34011, 1.24349
Dipole moment mu (Debye): 2.3254
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1112.9347
Zero-point vibrational energy (Hartree): 0.170958
Internal energy at 0 K (Hartree): -403.075127
Internal energy at 298.15 K (Hartree): -403.066865
Enthalpy at 298.15 K (Hartree): -403.065921
Free energy at 298.15 K (Hartree): -403.107884
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1880.19266652
Atomization energy at 298.15 K (kcal/mol): -1892.7836346051
Atomization enthalpy at 298.15 K (kcal/mol): -1904.045538628
Atomization free energy at 298.15 K (kcal/mol): -1744.499492851