Molecule SMILES: CC(O)C1NC1C1CN1
Rotational constants A, B, C (GHz): 2.97128, 1.02087, 0.95738
Dipole moment mu (Debye): 1.9725
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1356.9312
Zero-point vibrational energy (Hartree): 0.182602
Internal energy at 0 K (Hartree): -420.34907
Internal energy at 298.15 K (Hartree): -420.339448
Enthalpy at 298.15 K (Hartree): -420.338504
Free energy at 298.15 K (Hartree): -420.384076
Heat capacity at 298.15 K (cal/mol K): 35.646
Atomization energy at 0 K (kcal/mol): -1903.147573249
Atomization energy at 298.15 K (kcal/mol): -1915.7730543291
Atomization enthalpy at 298.15 K (kcal/mol): -1927.627954357
Atomization free energy at 298.15 K (kcal/mol): -1761.872079516