Molecule SMILES: CC1=NC2CCOC2O1
Rotational constants A, B, C (GHz): 3.34809, 1.4426, 1.25034
Dipole moment mu (Debye): 0.4649
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1056.0509
Zero-point vibrational energy (Hartree): 0.149954
Internal energy at 0 K (Hartree): -439.130113
Internal energy at 298.15 K (Hartree): -439.122558
Enthalpy at 298.15 K (Hartree): -439.121614
Free energy at 298.15 K (Hartree): -439.162371
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1778.363643545
Atomization energy at 298.15 K (kcal/mol): -1789.6205274961
Atomization enthalpy at 298.15 K (kcal/mol): -1799.696439509
Atomization free energy at 298.15 K (kcal/mol): -1655.472280985