Molecule SMILES: C1CC1N=COC2CC2
Rotational constants A, B, C (GHz): 5.10868, 0.68036, 0.64411
Dipole moment mu (Debye): 2.8417
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1792.4991
Zero-point vibrational energy (Hartree): 0.169613
Internal energy at 0 K (Hartree): -403.105538
Internal energy at 298.15 K (Hartree): -403.09632
Enthalpy at 298.15 K (Hartree): -403.095376
Free energy at 298.15 K (Hartree): -403.140987
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1899.2758427191
Atomization energy at 298.15 K (kcal/mol): -1911.2669122
Atomization enthalpy at 298.15 K (kcal/mol): -1922.528816223
Atomization free energy at 298.15 K (kcal/mol): -1765.271923278