Molecule SMILES: OC1CN(CC=O)C1=N
Rotational constants A, B, C (GHz): 3.16743, 0.92525, 0.80699
Dipole moment mu (Debye): 3.5472
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1410.1166
Zero-point vibrational energy (Hartree): 0.133766
Internal energy at 0 K (Hartree): -455.130157
Internal energy at 298.15 K (Hartree): -455.120525
Enthalpy at 298.15 K (Hartree): -455.11958
Free energy at 298.15 K (Hartree): -455.166645
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -1629.787082597
Atomization energy at 298.15 K (kcal/mol): -1638.8514501021
Atomization enthalpy at 298.15 K (kcal/mol): -1648.333738601
Atomization free energy at 298.15 K (kcal/mol): -1515.9274570741