Molecule SMILES: Cc1c(cco1)N(C)C
Rotational constants A, B, C (GHz): 2.55748, 1.31956, 1.06016
Dipole moment mu (Debye): 0.8036
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1234.3691
Zero-point vibrational energy (Hartree): 0.169939
Internal energy at 0 K (Hartree): -403.166592
Internal energy at 298.15 K (Hartree): -403.157079
Enthalpy at 298.15 K (Hartree): -403.156135
Free energy at 298.15 K (Hartree): -403.201566
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1937.587777205
Atomization energy at 298.15 K (kcal/mol): -1949.3937315311
Atomization enthalpy at 298.15 K (kcal/mol): -1960.655635554
Atomization free energy at 298.15 K (kcal/mol): -1803.2857909891