Molecule SMILES: COC1CC(C)N=CO1
Rotational constants A, B, C (GHz): 3.5779, 1.07839, 0.87148
Dipole moment mu (Debye): 1.9601
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1363.5037
Zero-point vibrational energy (Hartree): 0.170989
Internal energy at 0 K (Hartree): -440.301384
Internal energy at 298.15 K (Hartree): -440.292282
Enthalpy at 298.15 K (Hartree): -440.291337
Free energy at 298.15 K (Hartree): -440.335479
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1885.4951175701
Atomization energy at 298.15 K (kcal/mol): -1897.5583505861
Atomization enthalpy at 298.15 K (kcal/mol): -1908.8196271
Atomization free energy at 298.15 K (kcal/mol): -1750.3855272711