Molecule SMILES: CC1C(CO)CNC1=O
Rotational constants A, B, C (GHz): 2.57325, 1.27117, 0.98434
Dipole moment mu (Debye): 3.078
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1241.5625
Zero-point vibrational energy (Hartree): 0.17184
Internal energy at 0 K (Hartree): -440.331407
Internal energy at 298.15 K (Hartree): -440.32211
Enthalpy at 298.15 K (Hartree): -440.321166
Free energy at 298.15 K (Hartree): -440.36549
Heat capacity at 298.15 K (cal/mol K): 34.538
Atomization energy at 0 K (kcal/mol): -1904.3348202771
Atomization energy at 298.15 K (kcal/mol): -1916.275689038
Atomization enthalpy at 298.15 K (kcal/mol): -1927.5375930611
Atomization free energy at 298.15 K (kcal/mol): -1769.2176998701