Molecule SMILES: OC1CCOC1=N
Rotational constants A, B, C (GHz): 3.81949, 3.11023, 1.81928
Dipole moment mu (Debye): 2.6161
Isotropic polarizability alpha (Bohr^3): 54.34
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 673.3919
Zero-point vibrational energy (Hartree): 0.115102
Internal energy at 0 K (Hartree): -361.73193
Internal energy at 298.15 K (Hartree): -361.725633
Enthalpy at 298.15 K (Hartree): -361.724689
Free energy at 298.15 K (Hartree): -361.762049
Heat capacity at 298.15 K (cal/mol K): 23.532
Atomization energy at 0 K (kcal/mol): -1336.538949208
Atomization energy at 298.15 K (kcal/mol): -1345.029773487
Atomization enthalpy at 298.15 K (kcal/mol): -1352.734956498
Atomization free energy at 298.15 K (kcal/mol): -1243.930543479