Molecule SMILES: CC1NC1C1NCC1=O
Rotational constants A, B, C (GHz): 3.13266, 1.07715, 0.87161
Dipole moment mu (Debye): 2.7773
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1349.9164
Zero-point vibrational energy (Hartree): 0.158839
Internal energy at 0 K (Hartree): -419.170066
Internal energy at 298.15 K (Hartree): -419.161074
Enthalpy at 298.15 K (Hartree): -419.16013
Free energy at 298.15 K (Hartree): -419.204677
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1791.163572127
Atomization energy at 298.15 K (kcal/mol): -1802.407278389
Atomization enthalpy at 298.15 K (kcal/mol): -1813.076186407
Atomization free energy at 298.15 K (kcal/mol): -1663.011174111