Molecule SMILES: CC1OC2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.25468, 1.94861, 1.28053
Dipole moment mu (Debye): 2.5403
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1012.9144
Zero-point vibrational energy (Hartree): 0.149346
Internal energy at 0 K (Hartree): -439.119343
Internal energy at 298.15 K (Hartree): -439.111444
Enthalpy at 298.15 K (Hartree): -439.1105
Free energy at 298.15 K (Hartree): -439.151979
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1771.6053716151
Atomization energy at 298.15 K (kcal/mol): -1782.64639247
Atomization enthalpy at 298.15 K (kcal/mol): -1792.722304483
Atomization free energy at 298.15 K (kcal/mol): -1648.9512074571