Molecule SMILES: CNC(=O)CC1COC1
Rotational constants A, B, C (GHz): 5.24459, 0.74752, 0.68226
Dipole moment mu (Debye): 4.6962
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1657.0895
Zero-point vibrational energy (Hartree): 0.17028
Internal energy at 0 K (Hartree): -440.294906
Internal energy at 298.15 K (Hartree): -440.284895
Enthalpy at 298.15 K (Hartree): -440.283951
Free energy at 298.15 K (Hartree): -440.331884
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1881.4301142681
Atomization energy at 298.15 K (kcal/mol): -1892.922941603
Atomization enthalpy at 298.15 K (kcal/mol): -1904.184845626
Atomization free energy at 298.15 K (kcal/mol): -1748.129632416