Molecule SMILES: CN=c1occ(o1)O
Rotational constants A, B, C (GHz): 6.79177, 1.3553, 1.13782
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 986.7898
Zero-point vibrational energy (Hartree): 0.093858
Internal energy at 0 K (Hartree): -435.740609
Internal energy at 298.15 K (Hartree): -435.732638
Enthalpy at 298.15 K (Hartree): -435.731694
Free energy at 298.15 K (Hartree): -435.774046
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1301.8038160221
Atomization energy at 298.15 K (kcal/mol): -1308.355637491
Atomization enthalpy at 298.15 K (kcal/mol): -1315.467196988
Atomization free energy at 298.15 K (kcal/mol): -1215.26530485