Molecule SMILES: C1CC12CN(C2)CC=O
Rotational constants A, B, C (GHz): 5.4738, 0.74103, 0.71219
Dipole moment mu (Debye): 2.9782
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1608.246
Zero-point vibrational energy (Hartree): 0.169218
Internal energy at 0 K (Hartree): -403.109364
Internal energy at 298.15 K (Hartree): -403.100293
Enthalpy at 298.15 K (Hartree): -403.099348
Free energy at 298.15 K (Hartree): -403.144215
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1901.6766921531
Atomization energy at 298.15 K (kcal/mol): -1913.7600054571
Atomization enthalpy at 298.15 K (kcal/mol): -1925.021281971
Atomization free energy at 298.15 K (kcal/mol): -1767.29752233