Molecule SMILES: CN(CC=O)CC1CN1
Rotational constants A, B, C (GHz): 5.58534, 0.65662, 0.61803
Dipole moment mu (Debye): 2.5698
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1787.2881
Zero-point vibrational energy (Hartree): 0.1808
Internal energy at 0 K (Hartree): -420.363651
Internal energy at 298.15 K (Hartree): -420.353646
Enthalpy at 298.15 K (Hartree): -420.352702
Free energy at 298.15 K (Hartree): -420.399546
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -1912.297281978
Atomization energy at 298.15 K (kcal/mol): -1924.682427111
Atomization enthalpy at 298.15 K (kcal/mol): -1936.537327139
Atomization free energy at 298.15 K (kcal/mol): -1771.579643746