Molecule SMILES: CCc1ccn(c1O)C
Rotational constants A, B, C (GHz): 3.02791, 1.19708, 0.92297
Dipole moment mu (Debye): 0.9782
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1324.9586
Zero-point vibrational energy (Hartree): 0.170028
Internal energy at 0 K (Hartree): -403.187006
Internal energy at 298.15 K (Hartree): -403.176899
Enthalpy at 298.15 K (Hartree): -403.175955
Free energy at 298.15 K (Hartree): -403.222974
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -1950.397745931
Atomization energy at 298.15 K (kcal/mol): -1961.830959911
Atomization enthalpy at 298.15 K (kcal/mol): -1973.092863934
Atomization free energy at 298.15 K (kcal/mol): -1816.7195036611