Molecule SMILES: CCC1NC1CC=O
Rotational constants A, B, C (GHz): 6.02972, 0.85391, 0.81497
Dipole moment mu (Debye): 3.2066
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1427.5896
Zero-point vibrational energy (Hartree): 0.163972
Internal energy at 0 K (Hartree): -365.05012
Internal energy at 298.15 K (Hartree): -365.040962
Enthalpy at 298.15 K (Hartree): -365.040017
Free energy at 298.15 K (Hartree): -365.085196
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1768.348599905
Atomization energy at 298.15 K (kcal/mol): -1779.488139673
Atomization enthalpy at 298.15 K (kcal/mol): -1790.157047691
Atomization free energy at 298.15 K (kcal/mol): -1643.237738012