Molecule SMILES: CN1C(=N)CCC1=O
Rotational constants A, B, C (GHz): 3.09002, 2.21956, 1.32354
Dipole moment mu (Debye): 0.4022
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 896.5326
Zero-point vibrational energy (Hartree): 0.132003
Internal energy at 0 K (Hartree): -379.989304
Internal energy at 298.15 K (Hartree): -379.981616
Enthalpy at 298.15 K (Hartree): -379.980671
Free energy at 298.15 K (Hartree): -380.022046
Heat capacity at 298.15 K (cal/mol K): 27.606
Atomization energy at 0 K (kcal/mol): -1581.924461131
Atomization energy at 298.15 K (kcal/mol): -1591.320153388
Atomization enthalpy at 298.15 K (kcal/mol): -1600.210073391
Atomization free energy at 298.15 K (kcal/mol): -1475.097328971