Molecule SMILES: CC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 6.83669, 1.97684, 1.56299
Dipole moment mu (Debye): 3.4337
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 763.2752
Zero-point vibrational energy (Hartree): 0.113831
Internal energy at 0 K (Hartree): -324.631468
Internal energy at 298.15 K (Hartree): -324.624768
Enthalpy at 298.15 K (Hartree): -324.623824
Free energy at 298.15 K (Hartree): -324.661894
Heat capacity at 298.15 K (cal/mol K): 24.669
Atomization energy at 0 K (kcal/mol): -1410.173992813
Atomization energy at 298.15 K (kcal/mol): -1418.412558474
Atomization enthalpy at 298.15 K (kcal/mol): -1426.117741485
Atomization free energy at 298.15 K (kcal/mol): -1318.0142560191