Molecule SMILES: CC1CNC1(C=O)C=O
Rotational constants A, B, C (GHz): 1.94419, 1.72496, 1.1627
Dipole moment mu (Debye): 2.0916
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1111.3768
Zero-point vibrational energy (Hartree): 0.145385
Internal energy at 0 K (Hartree): -439.079833
Internal energy at 298.15 K (Hartree): -439.070523
Enthalpy at 298.15 K (Hartree): -439.069579
Free energy at 298.15 K (Hartree): -439.114288
Heat capacity at 298.15 K (cal/mol K): 33.159
Atomization energy at 0 K (kcal/mol): -1746.8124910251
Atomization energy at 298.15 K (kcal/mol): -1756.968096681
Atomization enthalpy at 298.15 K (kcal/mol): -1767.044008694
Atomization free energy at 298.15 K (kcal/mol): -1625.299765738