Molecule SMILES: CCN1C=C(C)OC1=N
Rotational constants A, B, C (GHz): 3.03031, 1.21266, 0.93771
Dipole moment mu (Debye): 3.257
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1301.9446
Zero-point vibrational energy (Hartree): 0.158854
Internal energy at 0 K (Hartree): -419.245885
Internal energy at 298.15 K (Hartree): -419.236528
Enthalpy at 298.15 K (Hartree): -419.235584
Free energy at 298.15 K (Hartree): -419.280812
Heat capacity at 298.15 K (cal/mol K): 34.013
Atomization energy at 0 K (kcal/mol): -1838.740676998
Atomization energy at 298.15 K (kcal/mol): -1849.7553424751
Atomization enthalpy at 298.15 K (kcal/mol): -1860.424250493
Atomization free energy at 298.15 K (kcal/mol): -1710.7865718261