Molecule SMILES: CC1NC(=O)COC1C
Rotational constants A, B, C (GHz): 2.8069, 1.33828, 1.03877
Dipole moment mu (Debye): 3.7965
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1200.0607
Zero-point vibrational energy (Hartree): 0.171463
Internal energy at 0 K (Hartree): -440.331393
Internal energy at 298.15 K (Hartree): -440.322428
Enthalpy at 298.15 K (Hartree): -440.321484
Free energy at 298.15 K (Hartree): -440.364868
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -1904.326035151
Atomization energy at 298.15 K (kcal/mol): -1916.4752369
Atomization enthalpy at 298.15 K (kcal/mol): -1927.737140923
Atomization free energy at 298.15 K (kcal/mol): -1768.827389272