Molecule SMILES: CC1CN1C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.49077, 1.0607, 0.9642
Dipole moment mu (Debye): 3.7486
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1293.67
Zero-point vibrational energy (Hartree): 0.159297
Internal energy at 0 K (Hartree): -419.184396
Internal energy at 298.15 K (Hartree): -419.175384
Enthalpy at 298.15 K (Hartree): -419.174439
Free energy at 298.15 K (Hartree): -419.21871
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1800.155776097
Atomization energy at 298.15 K (kcal/mol): -1811.3869321791
Atomization enthalpy at 298.15 K (kcal/mol): -1822.055212688
Atomization free energy at 298.15 K (kcal/mol): -1671.817007908