Molecule SMILES: CNC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.59611, 1.11519, 0.93058
Dipole moment mu (Debye): 3.0098
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1271.9917
Zero-point vibrational energy (Hartree): 0.147071
Internal energy at 0 K (Hartree): -439.069885
Internal energy at 298.15 K (Hartree): -439.060907
Enthalpy at 298.15 K (Hartree): -439.059963
Free energy at 298.15 K (Hartree): -439.104423
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1740.570031493
Atomization energy at 298.15 K (kcal/mol): -1750.933970137
Atomization enthalpy at 298.15 K (kcal/mol): -1761.00988215
Atomization free energy at 298.15 K (kcal/mol): -1619.109389453