Molecule SMILES: CCC1CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.51532, 1.02527, 0.84528
Dipole moment mu (Debye): 4.4173
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1381.8799
Zero-point vibrational energy (Hartree): 0.159215
Internal energy at 0 K (Hartree): -419.236238
Internal energy at 298.15 K (Hartree): -419.226974
Enthalpy at 298.15 K (Hartree): -419.226029
Free energy at 298.15 K (Hartree): -419.270821
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1832.6870976751
Atomization energy at 298.15 K (kcal/mol): -1843.760121489
Atomization enthalpy at 298.15 K (kcal/mol): -1854.428401998
Atomization free energy at 298.15 K (kcal/mol): -1704.517129407