Molecule SMILES: COC1(C)CCOC1=N
Rotational constants A, B, C (GHz): 2.157, 1.58655, 1.37966
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1085.2126
Zero-point vibrational energy (Hartree): 0.170694
Internal energy at 0 K (Hartree): -440.300892
Internal energy at 298.15 K (Hartree): -440.291697
Enthalpy at 298.15 K (Hartree): -440.290753
Free energy at 298.15 K (Hartree): -440.334507
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1885.186383142
Atomization energy at 298.15 K (kcal/mol): -1897.1912578211
Atomization enthalpy at 298.15 K (kcal/mol): -1908.453161844
Atomization free energy at 298.15 K (kcal/mol): -1749.775588523