Molecule SMILES: CCC1(O)CNC1=O
Rotational constants A, B, C (GHz): 2.81067, 1.85429, 1.54167
Dipole moment mu (Debye): 2.4573
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 910.8667
Zero-point vibrational energy (Hartree): 0.141114
Internal energy at 0 K (Hartree): -401.021929
Internal energy at 298.15 K (Hartree): -401.013271
Enthalpy at 298.15 K (Hartree): -401.012326
Free energy at 298.15 K (Hartree): -401.054927
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1614.3252608371
Atomization energy at 298.15 K (kcal/mol): -1624.000822108
Atomization enthalpy at 298.15 K (kcal/mol): -1633.483738116
Atomization free energy at 298.15 K (kcal/mol): -1501.025373342