Molecule SMILES: CC12CN3C1CC23C=O
Rotational constants A, B, C (GHz): 2.54094, 1.51768, 1.40722
Dipole moment mu (Debye): 3.1788
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1029.6211
Zero-point vibrational energy (Hartree): 0.146299
Internal energy at 0 K (Hartree): -401.861808
Internal energy at 298.15 K (Hartree): -401.853696
Enthalpy at 298.15 K (Hartree): -401.852752
Free energy at 298.15 K (Hartree): -401.894529
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1746.675694063
Atomization energy at 298.15 K (kcal/mol): -1757.5836830101
Atomization enthalpy at 298.15 K (kcal/mol): -1767.659595023
Atomization free energy at 298.15 K (kcal/mol): -1624.330891842