Molecule SMILES: CC12OC1C1C3CN1C23
Rotational constants A, B, C (GHz): 3.75762, 1.62097, 1.42975
Dipole moment mu (Debye): 0.4842
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 954.0636
Zero-point vibrational energy (Hartree): 0.148996
Internal energy at 0 K (Hartree): -401.854716
Internal energy at 298.15 K (Hartree): -401.847963
Enthalpy at 298.15 K (Hartree): -401.847019
Free energy at 298.15 K (Hartree): -401.885474
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1742.2254002351
Atomization energy at 298.15 K (kcal/mol): -1753.986173913
Atomization enthalpy at 298.15 K (kcal/mol): -1764.062085926
Atomization free energy at 298.15 K (kcal/mol): -1618.648797847