Molecule SMILES: CC12C3CN(C13)C2C=O
Rotational constants A, B, C (GHz): 2.64276, 1.68416, 1.27402
Dipole moment mu (Debye): 3.6724
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1027.6487
Zero-point vibrational energy (Hartree): 0.147009
Internal energy at 0 K (Hartree): -401.875927
Internal energy at 298.15 K (Hartree): -401.868042
Enthalpy at 298.15 K (Hartree): -401.867098
Free energy at 298.15 K (Hartree): -401.908298
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1755.535493634
Atomization energy at 298.15 K (kcal/mol): -1766.5859271241
Atomization enthalpy at 298.15 K (kcal/mol): -1776.661839137
Atomization free energy at 298.15 K (kcal/mol): -1632.971063263