Molecule SMILES: CC1OC2CNC2C1=O
Rotational constants A, B, C (GHz): 2.49501, 1.68613, 1.3109
Dipole moment mu (Debye): 2.5528
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1026.2616
Zero-point vibrational energy (Hartree): 0.148108
Internal energy at 0 K (Hartree): -439.077314
Internal energy at 298.15 K (Hartree): -439.069204
Enthalpy at 298.15 K (Hartree): -439.068259
Free energy at 298.15 K (Hartree): -439.110658
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1745.231795854
Atomization energy at 298.15 K (kcal/mol): -1756.14041231
Atomization enthalpy at 298.15 K (kcal/mol): -1766.215696814
Atomization free energy at 298.15 K (kcal/mol): -1623.021908068