Molecule SMILES: CC1(O)COC1=N
Rotational constants A, B, C (GHz): 3.59559, 2.64855, 2.23228
Dipole moment mu (Debye): 1.4261
Isotropic polarizability alpha (Bohr^3): 54.49
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 663.043
Zero-point vibrational energy (Hartree): 0.112382
Internal energy at 0 K (Hartree): -361.709679
Internal energy at 298.15 K (Hartree): -361.702484
Enthalpy at 298.15 K (Hartree): -361.70154
Free energy at 298.15 K (Hartree): -361.740635
Heat capacity at 298.15 K (cal/mol K): 25.984
Atomization energy at 0 K (kcal/mol): -1322.576246449
Atomization energy at 298.15 K (kcal/mol): -1330.503567646
Atomization enthalpy at 298.15 K (kcal/mol): -1338.208750657
Atomization free energy at 298.15 K (kcal/mol): -1230.493065753