Molecule SMILES: CC1OC2CC12N1CC1
Rotational constants A, B, C (GHz): 3.03366, 1.31621, 1.10165
Dipole moment mu (Debye): 2.2182
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1174.2344
Zero-point vibrational energy (Hartree): 0.169912
Internal energy at 0 K (Hartree): -403.068111
Internal energy at 298.15 K (Hartree): -403.059582
Enthalpy at 298.15 K (Hartree): -403.058638
Free energy at 298.15 K (Hartree): -403.101597
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1875.7900633761
Atomization energy at 298.15 K (kcal/mol): -1888.213486558
Atomization enthalpy at 298.15 K (kcal/mol): -1899.475390581
Atomization free energy at 298.15 K (kcal/mol): -1740.5543437681