Molecule SMILES: C1CC1N1C2COCC12
Rotational constants A, B, C (GHz): 3.28215, 1.23345, 1.20397
Dipole moment mu (Debye): 0.8503
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1147.3495
Zero-point vibrational energy (Hartree): 0.172545
Internal energy at 0 K (Hartree): -403.101175
Internal energy at 298.15 K (Hartree): -403.093377
Enthalpy at 298.15 K (Hartree): -403.092433
Free energy at 298.15 K (Hartree): -403.13378
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1896.5380209521
Atomization energy at 298.15 K (kcal/mol): -1909.420153213
Atomization enthalpy at 298.15 K (kcal/mol): -1920.6820572361
Atomization free energy at 298.15 K (kcal/mol): -1760.749465915