Molecule SMILES: CCC1NC1C=O
Rotational constants A, B, C (GHz): 5.93175, 1.43292, 1.26083
Dipole moment mu (Debye): 3.204
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 955.8041
Zero-point vibrational energy (Hartree): 0.13579
Internal energy at 0 K (Hartree): -325.763216
Internal energy at 298.15 K (Hartree): -325.755517
Enthalpy at 298.15 K (Hartree): -325.754573
Free energy at 298.15 K (Hartree): -325.795514
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1492.504428631
Atomization energy at 298.15 K (kcal/mol): -1501.893218289
Atomization enthalpy at 298.15 K (kcal/mol): -1510.78439331
Atomization free energy at 298.15 K (kcal/mol): -1388.1484269131