Molecule SMILES: CCC1C2NC(=O)OC12
Rotational constants A, B, C (GHz): 2.71398, 1.37083, 1.18144
Dipole moment mu (Debye): 4.6729
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1119.6923
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -439.120469
Internal energy at 298.15 K (Hartree): -439.11225
Enthalpy at 298.15 K (Hartree): -439.111306
Free energy at 298.15 K (Hartree): -439.153942
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1772.3119467491
Atomization energy at 298.15 K (kcal/mol): -1783.1521647241
Atomization enthalpy at 298.15 K (kcal/mol): -1793.2280767371
Atomization free energy at 298.15 K (kcal/mol): -1650.183007624