Molecule SMILES: CC(C)(O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.7753, 1.28568, 1.27391
Dipole moment mu (Debye): 2.9961
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1153.8506
Zero-point vibrational energy (Hartree): 0.193032
Internal energy at 0 K (Hartree): -404.272804
Internal energy at 298.15 K (Hartree): -404.263494
Enthalpy at 298.15 K (Hartree): -404.26255
Free energy at 298.15 K (Hartree): -404.306616
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -2003.8941431991
Atomization energy at 298.15 K (kcal/mol): -2017.60458734
Atomization enthalpy at 298.15 K (kcal/mol): -2030.052483373
Atomization free energy at 298.15 K (kcal/mol): -1855.4920297531