Molecule SMILES: OC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.40962, 2.44899, 1.91084
Dipole moment mu (Debye): 2.4931
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 752.2823
Zero-point vibrational energy (Hartree): 0.144016
Internal energy at 0 K (Hartree): -363.822086
Internal energy at 298.15 K (Hartree): -363.815619
Enthalpy at 298.15 K (Hartree): -363.814675
Free energy at 298.15 K (Hartree): -363.852168
Heat capacity at 298.15 K (cal/mol K): 26.501
Atomization energy at 0 K (kcal/mol): -1625.597832513
Atomization energy at 298.15 K (kcal/mol): -1636.6488935121
Atomization enthalpy at 298.15 K (kcal/mol): -1646.132437029
Atomization free energy at 298.15 K (kcal/mol): -1510.7241524461