Molecule SMILES: CCC1CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.00369, 1.2424, 0.91588
Dipole moment mu (Debye): 5.4113
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1283.1152
Zero-point vibrational energy (Hartree): 0.160055
Internal energy at 0 K (Hartree): -419.242337
Internal energy at 298.15 K (Hartree): -419.233359
Enthalpy at 298.15 K (Hartree): -419.232415
Free energy at 298.15 K (Hartree): -419.276381
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1836.5142750661
Atomization energy at 298.15 K (kcal/mol): -1847.7667664541
Atomization enthalpy at 298.15 K (kcal/mol): -1858.435674472
Atomization free energy at 298.15 K (kcal/mol): -1708.0060794471