Molecule SMILES: CC1COC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.71537, 1.60186, 1.22229
Dipole moment mu (Debye): 4.9763
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1048.7843
Zero-point vibrational energy (Hartree): 0.149353
Internal energy at 0 K (Hartree): -439.097205
Internal energy at 298.15 K (Hartree): -439.08931
Enthalpy at 298.15 K (Hartree): -439.088366
Free energy at 298.15 K (Hartree): -439.129774
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1757.713577373
Atomization energy at 298.15 K (kcal/mol): -1768.757108264
Atomization enthalpy at 298.15 K (kcal/mol): -1778.833020277
Atomization free energy at 298.15 K (kcal/mol): -1635.017370112