Molecule SMILES: CC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 5.86536, 2.25478, 1.97308
Dipole moment mu (Debye): 4.1201
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 677.1084
Zero-point vibrational energy (Hartree): 0.112973
Internal energy at 0 K (Hartree): -324.564634
Internal energy at 298.15 K (Hartree): -324.558215
Enthalpy at 298.15 K (Hartree): -324.557271
Free energy at 298.15 K (Hartree): -324.594681
Heat capacity at 298.15 K (cal/mol K): 24.059
Atomization energy at 0 K (kcal/mol): -1368.235056307
Atomization energy at 298.15 K (kcal/mol): -1376.649951997
Atomization enthalpy at 298.15 K (kcal/mol): -1384.355135008
Atomization free energy at 298.15 K (kcal/mol): -1275.837493602