Molecule SMILES: NC(=O)C1CCC2OC12
Rotational constants A, B, C (GHz): 3.22651, 1.29513, 1.05765
Dipole moment mu (Debye): 3.9821
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1144.6175
Zero-point vibrational energy (Hartree): 0.148722
Internal energy at 0 K (Hartree): -439.114078
Internal energy at 298.15 K (Hartree): -439.105765
Enthalpy at 298.15 K (Hartree): -439.104821
Free energy at 298.15 K (Hartree): -439.147836
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1768.3015367301
Atomization energy at 298.15 K (kcal/mol): -1779.0827688591
Atomization enthalpy at 298.15 K (kcal/mol): -1789.158680872
Atomization free energy at 298.15 K (kcal/mol): -1646.35143767