Molecule SMILES: CC1NC11COC(=O)C1
Rotational constants A, B, C (GHz): 3.58687, 1.08302, 1.00873
Dipole moment mu (Debye): 3.7866
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1230.176
Zero-point vibrational energy (Hartree): 0.148165
Internal energy at 0 K (Hartree): -439.10913
Internal energy at 298.15 K (Hartree): -439.100856
Enthalpy at 298.15 K (Hartree): -439.099912
Free energy at 298.15 K (Hartree): -439.142357
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1765.196622198
Atomization energy at 298.15 K (kcal/mol): -1776.0023271781
Atomization enthalpy at 298.15 K (kcal/mol): -1786.078239191
Atomization free energy at 298.15 K (kcal/mol): -1642.913315859