Molecule SMILES: CC1NC2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.92341, 1.46846, 1.19635
Dipole moment mu (Debye): 4.9761
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1074.9314
Zero-point vibrational energy (Hartree): 0.149038
Internal energy at 0 K (Hartree): -439.116173
Internal energy at 298.15 K (Hartree): -439.108416
Enthalpy at 298.15 K (Hartree): -439.107472
Free energy at 298.15 K (Hartree): -439.148702
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1769.616168085
Atomization energy at 298.15 K (kcal/mol): -1780.746295218
Atomization enthalpy at 298.15 K (kcal/mol): -1790.822207231
Atomization free energy at 298.15 K (kcal/mol): -1646.8948604641