Molecule SMILES: Cc1coc(cc1=O)N
Rotational constants A, B, C (GHz): 3.22896, 1.35294, 0.95974
Dipole moment mu (Debye): 4.9425
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1176.4047
Zero-point vibrational energy (Hartree): 0.124895
Internal energy at 0 K (Hartree): -437.946812
Internal energy at 298.15 K (Hartree): -437.938507
Enthalpy at 298.15 K (Hartree): -437.937563
Free energy at 298.15 K (Hartree): -437.97948
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1663.6832362501
Atomization energy at 298.15 K (kcal/mol): -1672.692382963
Atomization enthalpy at 298.15 K (kcal/mol): -1681.582302966
Atomization free energy at 298.15 K (kcal/mol): -1554.420114152