Molecule SMILES: CC1N2C=NCC12CO
Rotational constants A, B, C (GHz): 2.61137, 1.51609, 1.24089
Dipole moment mu (Debye): 2.5655
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1081.5114
Zero-point vibrational energy (Hartree): 0.160058
Internal energy at 0 K (Hartree): -419.188711
Internal energy at 298.15 K (Hartree): -419.180212
Enthalpy at 298.15 K (Hartree): -419.179268
Free energy at 298.15 K (Hartree): -419.221704
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1802.863477432
Atomization energy at 298.15 K (kcal/mol): -1814.416545631
Atomization enthalpy at 298.15 K (kcal/mol): -1825.085453649
Atomization free energy at 298.15 K (kcal/mol): -1673.695769854