Molecule SMILES: CCC1NC1C(=O)NC
Rotational constants A, B, C (GHz): 3.71349, 0.83191, 0.76244
Dipole moment mu (Debye): 4.4743
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1604.5593
Zero-point vibrational energy (Hartree): 0.181851
Internal energy at 0 K (Hartree): -420.416625
Internal energy at 298.15 K (Hartree): -420.406149
Enthalpy at 298.15 K (Hartree): -420.405204
Free energy at 298.15 K (Hartree): -420.453277
Heat capacity at 298.15 K (cal/mol K): 36.825
Atomization energy at 0 K (kcal/mol): -1945.5389437441
Atomization energy at 298.15 K (kcal/mol): -1957.6285321381
Atomization enthalpy at 298.15 K (kcal/mol): -1969.482804657
Atomization free energy at 298.15 K (kcal/mol): -1805.2963298251