Molecule SMILES: CC1CC2(C)C(CO)N12
Rotational constants A, B, C (GHz): 1.88777, 1.53949, 1.02167
Dipole moment mu (Debye): 0.2369
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1276.2838
Zero-point vibrational energy (Hartree): 0.193097
Internal energy at 0 K (Hartree): -404.300259
Internal energy at 298.15 K (Hartree): -404.290445
Enthalpy at 298.15 K (Hartree): -404.2895
Free energy at 298.15 K (Hartree): -404.334527
Heat capacity at 298.15 K (cal/mol K): 37.065
Atomization energy at 0 K (kcal/mol): -2021.1224027941
Atomization energy at 298.15 K (kcal/mol): -2034.5165823991
Atomization enthalpy at 298.15 K (kcal/mol): -2046.963850923
Atomization free energy at 298.15 K (kcal/mol): -1873.0064334521