Molecule SMILES: Cc1c(n[nH]n1)OC
Rotational constants A, B, C (GHz): 3.42536, 1.9408, 1.25834
Dipole moment mu (Debye): 1.005
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 935.9244
Zero-point vibrational energy (Hartree): 0.119654
Internal energy at 0 K (Hartree): -395.984047
Internal energy at 298.15 K (Hartree): -395.976083
Enthalpy at 298.15 K (Hartree): -395.975138
Free energy at 298.15 K (Hartree): -396.016715
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1430.021474974
Atomization energy at 298.15 K (kcal/mol): -1438.354794494
Atomization enthalpy at 298.15 K (kcal/mol): -1446.651718492
Atomization free energy at 298.15 K (kcal/mol): -1329.525281115