Molecule SMILES: CC12C3CC(C1CO)N23
Rotational constants A, B, C (GHz): 2.56241, 1.56167, 1.17211
Dipole moment mu (Debye): 2.8337
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1110.6858
Zero-point vibrational energy (Hartree): 0.17121
Internal energy at 0 K (Hartree): -403.088971
Internal energy at 298.15 K (Hartree): -403.08041
Enthalpy at 298.15 K (Hartree): -403.079466
Free energy at 298.15 K (Hartree): -403.122118
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1888.8799011161
Atomization energy at 298.15 K (kcal/mol): -1901.2832440101
Atomization enthalpy at 298.15 K (kcal/mol): -1912.545148033
Atomization free energy at 298.15 K (kcal/mol): -1753.4314559571