Molecule SMILES: CN(C)C1CNC1=O
Rotational constants A, B, C (GHz): 3.11973, 1.69253, 1.4256
Dipole moment mu (Debye): 2.8654
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 956.6012
Zero-point vibrational energy (Hartree): 0.15364
Internal energy at 0 K (Hartree): -381.122159
Internal energy at 298.15 K (Hartree): -381.113555
Enthalpy at 298.15 K (Hartree): -381.112611
Free energy at 298.15 K (Hartree): -381.155354
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1664.949549412
Atomization energy at 298.15 K (kcal/mol): -1675.5475489131
Atomization enthalpy at 298.15 K (kcal/mol): -1685.624088435
Atomization free energy at 298.15 K (kcal/mol): -1545.035717057