Molecule SMILES: CCn1c(cnc1O)N
Rotational constants A, B, C (GHz): 1.99124, 1.86556, 1.03896
Dipole moment mu (Debye): 2.1042
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1151.9914
Zero-point vibrational energy (Hartree): 0.148718
Internal energy at 0 K (Hartree): -435.307307
Internal energy at 298.15 K (Hartree): -435.298006
Enthalpy at 298.15 K (Hartree): -435.297062
Free energy at 298.15 K (Hartree): -435.341904
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1728.679363452
Atomization energy at 298.15 K (kcal/mol): -1738.83998918
Atomization enthalpy at 298.15 K (kcal/mol): -1748.915901193
Atomization free energy at 298.15 K (kcal/mol): -1606.895554277