Molecule SMILES: CC1(CO)C2NC2C1O
Rotational constants A, B, C (GHz): 2.49517, 1.37069, 1.24835
Dipole moment mu (Debye): 3.0002
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1116.8539
Zero-point vibrational energy (Hartree): 0.170325
Internal energy at 0 K (Hartree): -440.231248
Internal energy at 298.15 K (Hartree): -440.222094
Enthalpy at 298.15 K (Hartree): -440.22115
Free energy at 298.15 K (Hartree): -440.264711
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -1841.484146346
Atomization energy at 298.15 K (kcal/mol): -1853.514748894
Atomization enthalpy at 298.15 K (kcal/mol): -1864.776652917
Atomization free energy at 298.15 K (kcal/mol): -1705.977970359