Molecule SMILES: CC1(C)CN2C(CO)C12
Rotational constants A, B, C (GHz): 3.26978, 1.09012, 0.98538
Dipole moment mu (Debye): 2.1222
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1309.517
Zero-point vibrational energy (Hartree): 0.193371
Internal energy at 0 K (Hartree): -404.295486
Internal energy at 298.15 K (Hartree): -404.285954
Enthalpy at 298.15 K (Hartree): -404.28501
Free energy at 298.15 K (Hartree): -404.32946
Heat capacity at 298.15 K (cal/mol K): 36.63
Atomization energy at 0 K (kcal/mol): -2018.127302337
Atomization energy at 298.15 K (kcal/mol): -2031.6984394801
Atomization enthalpy at 298.15 K (kcal/mol): -2044.146335513
Atomization free energy at 298.15 K (kcal/mol): -1869.826845349