Molecule SMILES: CC12CN1C1C(O)C21
Rotational constants A, B, C (GHz): 4.05368, 1.77465, 1.67486
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 850.6129
Zero-point vibrational energy (Hartree): 0.141554
Internal energy at 0 K (Hartree): -363.765834
Internal energy at 298.15 K (Hartree): -363.758512
Enthalpy at 298.15 K (Hartree): -363.757568
Free energy at 298.15 K (Hartree): -363.79683
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1590.299196245
Atomization energy at 298.15 K (kcal/mol): -1600.813737049
Atomization enthalpy at 298.15 K (kcal/mol): -1610.297280566
Atomization free energy at 298.15 K (kcal/mol): -1475.999059404