Molecule SMILES: CCc1c(nnn1C)O
Rotational constants A, B, C (GHz): 1.97615, 1.76824, 1.00782
Dipole moment mu (Debye): 3.4249
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1188.318
Zero-point vibrational energy (Hartree): 0.147671
Internal energy at 0 K (Hartree): -435.276959
Internal energy at 298.15 K (Hartree): -435.267696
Enthalpy at 298.15 K (Hartree): -435.266752
Free energy at 298.15 K (Hartree): -435.311543
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1709.63572032
Atomization energy at 298.15 K (kcal/mol): -1719.82019139
Atomization enthalpy at 298.15 K (kcal/mol): -1729.8961034031
Atomization free energy at 298.15 K (kcal/mol): -1587.843753528