Molecule SMILES: CC12CN1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.37578, 1.55496, 1.30426
Dipole moment mu (Debye): 1.8466
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1105.4968
Zero-point vibrational energy (Hartree): 0.168271
Internal energy at 0 K (Hartree): -403.139479
Internal energy at 298.15 K (Hartree): -403.129829
Enthalpy at 298.15 K (Hartree): -403.128885
Free energy at 298.15 K (Hartree): -403.173397
Heat capacity at 298.15 K (cal/mol K): 35.896
Atomization energy at 0 K (kcal/mol): -1920.574125688
Atomization energy at 298.15 K (kcal/mol): -1932.294111281
Atomization enthalpy at 298.15 K (kcal/mol): -1943.556015304
Atomization free energy at 298.15 K (kcal/mol): -1785.6094899681