Molecule SMILES: CC1COCC2(CN2)C1
Rotational constants A, B, C (GHz): 2.70693, 1.31816, 1.01143
Dipole moment mu (Debye): 0.4697
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1254.4514
Zero-point vibrational energy (Hartree): 0.196071
Internal energy at 0 K (Hartree): -404.335198
Internal energy at 298.15 K (Hartree): -404.326663
Enthalpy at 298.15 K (Hartree): -404.325719
Free energy at 298.15 K (Hartree): -404.367996
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -2043.0469397451
Atomization energy at 298.15 K (kcal/mol): -2057.243703361
Atomization enthalpy at 298.15 K (kcal/mol): -2069.691599394
Atomization free energy at 298.15 K (kcal/mol): -1894.008532173