Molecule SMILES: CC12CN(C1)C2CO
Rotational constants A, B, C (GHz): 3.59867, 1.58968, 1.35188
Dipole moment mu (Debye): 2.8358
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 983.6423
Zero-point vibrational energy (Hartree): 0.166171
Internal energy at 0 K (Hartree): -364.979117
Internal energy at 298.15 K (Hartree): -364.971278
Enthalpy at 298.15 K (Hartree): -364.970334
Free energy at 298.15 K (Hartree): -365.011301
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1723.793578378
Atomization energy at 298.15 K (kcal/mol): -1735.760802517
Atomization enthalpy at 298.15 K (kcal/mol): -1746.430338044
Atomization free energy at 298.15 K (kcal/mol): -1596.867960457