Molecule SMILES: CCc1c([nH]cn1)OC
Rotational constants A, B, C (GHz): 2.1584, 1.4561, 0.95199
Dipole moment mu (Debye): 3.5415
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1279.7396
Zero-point vibrational energy (Hartree): 0.159502
Internal energy at 0 K (Hartree): -419.23839
Internal energy at 298.15 K (Hartree): -419.228962
Enthalpy at 298.15 K (Hartree): -419.228018
Free energy at 298.15 K (Hartree): -419.273556
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1834.037497043
Atomization energy at 298.15 K (kcal/mol): -1845.0076093811
Atomization enthalpy at 298.15 K (kcal/mol): -1855.6765173991
Atomization free energy at 298.15 K (kcal/mol): -1706.233366522