Molecule SMILES: CC1CN1C1CNC1=O
Rotational constants A, B, C (GHz): 2.80071, 1.35718, 1.09706
Dipole moment mu (Debye): 2.2906
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1158.215
Zero-point vibrational energy (Hartree): 0.15959
Internal energy at 0 K (Hartree): -419.195259
Internal energy at 298.15 K (Hartree): -419.186529
Enthalpy at 298.15 K (Hartree): -419.185585
Free energy at 298.15 K (Hartree): -419.228833
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1806.9724063641
Atomization energy at 298.15 K (kcal/mol): -1818.3805199841
Atomization enthalpy at 298.15 K (kcal/mol): -1829.049428002
Atomization free energy at 298.15 K (kcal/mol): -1678.1692815151