Molecule SMILES: CC1(C)N2CC(O)C12C
Rotational constants A, B, C (GHz): 2.19405, 1.56393, 1.30419
Dipole moment mu (Debye): 1.6459
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1135.4668
Zero-point vibrational energy (Hartree): 0.192224
Internal energy at 0 K (Hartree): -404.310897
Internal energy at 298.15 K (Hartree): -404.301024
Enthalpy at 298.15 K (Hartree): -404.30008
Free energy at 298.15 K (Hartree): -404.344555
Heat capacity at 298.15 K (cal/mol K): 38.063
Atomization energy at 0 K (kcal/mol): -2027.797843536
Atomization energy at 298.15 K (kcal/mol): -2041.15500011
Atomization enthalpy at 298.15 K (kcal/mol): -2053.602896143
Atomization free energy at 298.15 K (kcal/mol): -1879.2990937041