Molecule SMILES: CC1OC(=O)C2(C)NC12
Rotational constants A, B, C (GHz): 2.69585, 1.61171, 1.16008
Dipole moment mu (Debye): 4.9532
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1088.239
Zero-point vibrational energy (Hartree): 0.147579
Internal energy at 0 K (Hartree): -439.114651
Internal energy at 298.15 K (Hartree): -439.106235
Enthalpy at 298.15 K (Hartree): -439.10529
Free energy at 298.15 K (Hartree): -439.147392
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1768.6610993871
Atomization energy at 298.15 K (kcal/mol): -1779.3776980891
Atomization enthalpy at 298.15 K (kcal/mol): -1789.4529825931
Atomization free energy at 298.15 K (kcal/mol): -1646.072823674