Molecule SMILES: CCc1c([nH]nn1)OC
Rotational constants A, B, C (GHz): 1.89951, 1.75615, 0.99222
Dipole moment mu (Debye): 4.6978
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1205.42
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -435.257173
Internal energy at 298.15 K (Hartree): -435.248083
Enthalpy at 298.15 K (Hartree): -435.247139
Free energy at 298.15 K (Hartree): -435.292043
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1697.219827246
Atomization energy at 298.15 K (kcal/mol): -1707.512857373
Atomization enthalpy at 298.15 K (kcal/mol): -1717.5887693861
Atomization free energy at 298.15 K (kcal/mol): -1575.607328028