Molecule SMILES: O=CC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.5766, 1.78509, 1.41457
Dipole moment mu (Debye): 5.1737
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 863.5762
Zero-point vibrational energy (Hartree): 0.108671
Internal energy at 0 K (Hartree): -415.91262
Internal energy at 298.15 K (Hartree): -415.905528
Enthalpy at 298.15 K (Hartree): -415.904584
Free energy at 298.15 K (Hartree): -415.944375
Heat capacity at 298.15 K (cal/mol K): 25.62
Atomization energy at 0 K (kcal/mol): -1397.4713281261
Atomization energy at 298.15 K (kcal/mol): -1405.46328275
Atomization enthalpy at 298.15 K (kcal/mol): -1413.167838252
Atomization free energy at 298.15 K (kcal/mol): -1303.139782683