Molecule SMILES: CC1(C2CC1O2)N1CC1
Rotational constants A, B, C (GHz): 2.97569, 1.60016, 1.23769
Dipole moment mu (Debye): 1.8115
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1062.6088
Zero-point vibrational energy (Hartree): 0.170066
Internal energy at 0 K (Hartree): -403.03534
Internal energy at 298.15 K (Hartree): -403.027164
Enthalpy at 298.15 K (Hartree): -403.02622
Free energy at 298.15 K (Hartree): -403.067891
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1855.2259659371
Atomization energy at 298.15 K (kcal/mol): -1867.8708997961
Atomization enthalpy at 298.15 K (kcal/mol): -1879.132803819
Atomization free energy at 298.15 K (kcal/mol): -1719.403525414