Molecule SMILES: CCn1c(ncn1)CO
Rotational constants A, B, C (GHz): 2.0033, 1.77116, 1.05969
Dipole moment mu (Debye): 1.8124
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1149.652
Zero-point vibrational energy (Hartree): 0.149434
Internal energy at 0 K (Hartree): -435.293305
Internal energy at 298.15 K (Hartree): -435.284504
Enthalpy at 298.15 K (Hartree): -435.28356
Free energy at 298.15 K (Hartree): -435.327769
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1719.892982434
Atomization energy at 298.15 K (kcal/mol): -1730.367362662
Atomization enthalpy at 298.15 K (kcal/mol): -1740.443274675
Atomization free energy at 298.15 K (kcal/mol): -1598.025714562