Molecule SMILES: CC1C(CCO)OC1=N
Rotational constants A, B, C (GHz): 3.09939, 0.87761, 0.75661
Dipole moment mu (Debye): 1.3486
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1534.654
Zero-point vibrational energy (Hartree): 0.169916
Internal energy at 0 K (Hartree): -440.285375
Internal energy at 298.15 K (Hartree): -440.275537
Enthalpy at 298.15 K (Hartree): -440.274593
Free energy at 298.15 K (Hartree): -440.320831
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1875.4493259891
Atomization energy at 298.15 K (kcal/mol): -1887.050712381
Atomization enthalpy at 298.15 K (kcal/mol): -1898.312616404
Atomization free energy at 298.15 K (kcal/mol): -1741.1937754391