Molecule SMILES: COC1CC(C)C(=N)O1
Rotational constants A, B, C (GHz): 2.4311, 1.35537, 1.14078
Dipole moment mu (Debye): 2.7298
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1190.8524
Zero-point vibrational energy (Hartree): 0.171221
Internal energy at 0 K (Hartree): -440.31302
Internal energy at 298.15 K (Hartree): -440.303887
Enthalpy at 298.15 K (Hartree): -440.302943
Free energy at 298.15 K (Hartree): -440.347119
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1892.7968122941
Atomization energy at 298.15 K (kcal/mol): -1904.840592531
Atomization enthalpy at 298.15 K (kcal/mol): -1916.102496554
Atomization free energy at 298.15 K (kcal/mol): -1757.6897320311