Molecule SMILES: Cc1c(cco1)N2CC2
Rotational constants A, B, C (GHz): 3.00019, 1.34375, 1.00689
Dipole moment mu (Debye): 1.2802
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1193.2905
Zero-point vibrational energy (Hartree): 0.147797
Internal energy at 0 K (Hartree): -401.945684
Internal energy at 298.15 K (Hartree): -401.937401
Enthalpy at 298.15 K (Hartree): -401.936457
Free energy at 298.15 K (Hartree): -401.979086
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1799.3086389471
Atomization energy at 298.15 K (kcal/mol): -1810.1093238551
Atomization enthalpy at 298.15 K (kcal/mol): -1820.185235868
Atomization free energy at 298.15 K (kcal/mol): -1677.3911703551