Molecule SMILES: CCc1c(nc[nH]1)OC
Rotational constants A, B, C (GHz): 2.42087, 1.33442, 0.91538
Dipole moment mu (Debye): 2.5143
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1313.0785
Zero-point vibrational energy (Hartree): 0.159817
Internal energy at 0 K (Hartree): -419.245577
Internal energy at 298.15 K (Hartree): -419.236175
Enthalpy at 298.15 K (Hartree): -419.23523
Free energy at 298.15 K (Hartree): -419.280798
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1838.5474042261
Atomization energy at 298.15 K (kcal/mol): -1849.533831798
Atomization enthalpy at 298.15 K (kcal/mol): -1860.2021123071
Atomization free energy at 298.15 K (kcal/mol): -1710.7777867