Molecule SMILES: CC1OCC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.15443, 1.42546, 1.09759
Dipole moment mu (Debye): 3.4177
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1109.1237
Zero-point vibrational energy (Hartree): 0.147996
Internal energy at 0 K (Hartree): -439.079539
Internal energy at 298.15 K (Hartree): -439.071461
Enthalpy at 298.15 K (Hartree): -439.070517
Free energy at 298.15 K (Hartree): -439.112272
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1746.6280033791
Atomization energy at 298.15 K (kcal/mol): -1757.556700123
Atomization enthalpy at 298.15 K (kcal/mol): -1767.632612136
Atomization free energy at 298.15 K (kcal/mol): -1624.034707594