Molecule SMILES: CN=c1occ(o1)OC
Rotational constants A, B, C (GHz): 4.83766, 0.97442, 0.83635
Dipole moment mu (Debye): 2.6856
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1364.1048
Zero-point vibrational energy (Hartree): 0.122411
Internal energy at 0 K (Hartree): -475.018096
Internal energy at 298.15 K (Hartree): -475.008953
Enthalpy at 298.15 K (Hartree): -475.008009
Free energy at 298.15 K (Hartree): -475.053332
Heat capacity at 298.15 K (cal/mol K): 31.258
Atomization energy at 0 K (kcal/mol): -1571.7387350431
Atomization energy at 298.15 K (kcal/mol): -1580.2214017051
Atomization enthalpy at 298.15 K (kcal/mol): -1589.1113217081
Atomization free energy at 298.15 K (kcal/mol): -1463.831032385