Molecule SMILES: CC12CC1N=COCO2
Rotational constants A, B, C (GHz): 2.77774, 1.69181, 1.24023
Dipole moment mu (Debye): 1.8379
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1028.9403
Zero-point vibrational energy (Hartree): 0.148496
Internal energy at 0 K (Hartree): -439.072404
Internal energy at 298.15 K (Hartree): -439.064563
Enthalpy at 298.15 K (Hartree): -439.063619
Free energy at 298.15 K (Hartree): -439.104502
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1742.1507266641
Atomization energy at 298.15 K (kcal/mol): -1753.2281430411
Atomization enthalpy at 298.15 K (kcal/mol): -1763.3040550541
Atomization free energy at 298.15 K (kcal/mol): -1619.1589626641