Molecule SMILES: CC1(CC(O)C1)N1CC1
Rotational constants A, B, C (GHz): 2.76723, 1.20685, 1.01905
Dipole moment mu (Debye): 1.3566
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1266.0648
Zero-point vibrational energy (Hartree): 0.19275
Internal energy at 0 K (Hartree): -404.301769
Internal energy at 298.15 K (Hartree): -404.292399
Enthalpy at 298.15 K (Hartree): -404.291455
Free energy at 298.15 K (Hartree): -404.335622
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -2022.069941384
Atomization energy at 298.15 K (kcal/mol): -2035.742734985
Atomization enthalpy at 298.15 K (kcal/mol): -2048.190631018
Atomization free energy at 298.15 K (kcal/mol): -1873.693555807