Molecule SMILES: Cc1c(ccn1C)OC
Rotational constants A, B, C (GHz): 3.18755, 1.22968, 0.90247
Dipole moment mu (Debye): 1.4192
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1319.7205
Zero-point vibrational energy (Hartree): 0.169981
Internal energy at 0 K (Hartree): -403.175677
Internal energy at 298.15 K (Hartree): -403.165713
Enthalpy at 298.15 K (Hartree): -403.164769
Free energy at 298.15 K (Hartree): -403.211008
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -1943.2886964701
Atomization energy at 298.15 K (kcal/mol): -1954.8116442371
Atomization enthalpy at 298.15 K (kcal/mol): -1966.07354826
Atomization free energy at 298.15 K (kcal/mol): -1809.2107309671