Molecule SMILES: CC1(CC1)N=COC
Rotational constants A, B, C (GHz): 5.27632, 0.99136, 0.90384
Dipole moment mu (Debye): 2.7137
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1334.9848
Zero-point vibrational energy (Hartree): 0.16332
Internal energy at 0 K (Hartree): -365.044865
Internal energy at 298.15 K (Hartree): -365.035708
Enthalpy at 298.15 K (Hartree): -365.034764
Free energy at 298.15 K (Hartree): -365.079054
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1765.05104011
Atomization energy at 298.15 K (kcal/mol): -1776.191207387
Atomization enthalpy at 298.15 K (kcal/mol): -1786.860742914
Atomization free energy at 298.15 K (kcal/mol): -1639.383577734