Molecule SMILES: CCn1c(ncn1)OC
Rotational constants A, B, C (GHz): 2.43471, 1.46312, 0.98107
Dipole moment mu (Debye): 2.613
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1227.8171
Zero-point vibrational energy (Hartree): 0.148823
Internal energy at 0 K (Hartree): -435.293838
Internal energy at 298.15 K (Hartree): -435.284805
Enthalpy at 298.15 K (Hartree): -435.283861
Free energy at 298.15 K (Hartree): -435.328787
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1720.227444731
Atomization energy at 298.15 K (kcal/mol): -1730.556242871
Atomization enthalpy at 298.15 K (kcal/mol): -1740.632154884
Atomization free energy at 298.15 K (kcal/mol): -1598.664518724