Molecule SMILES: CC12OCC=C1C1NC21
Rotational constants A, B, C (GHz): 3.07046, 1.742, 1.36324
Dipole moment mu (Debye): 2.0815
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 973.293
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -401.872433
Internal energy at 298.15 K (Hartree): -401.865007
Enthalpy at 298.15 K (Hartree): -401.864062
Free energy at 298.15 K (Hartree): -401.903803
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1753.3429771881
Atomization energy at 298.15 K (kcal/mol): -1764.681437309
Atomization enthalpy at 298.15 K (kcal/mol): -1774.756721813
Atomization free energy at 298.15 K (kcal/mol): -1630.150410308