Molecule SMILES: C1NC1C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.78421, 1.19596, 1.0258
Dipole moment mu (Debye): 2.9768
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1187.5399
Zero-point vibrational energy (Hartree): 0.14904
Internal energy at 0 K (Hartree): -401.905018
Internal energy at 298.15 K (Hartree): -401.897494
Enthalpy at 298.15 K (Hartree): -401.89655
Free energy at 298.15 K (Hartree): -401.937407
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1773.790357953
Atomization energy at 298.15 K (kcal/mol): -1785.0673221921
Atomization enthalpy at 298.15 K (kcal/mol): -1795.143234205
Atomization free energy at 298.15 K (kcal/mol): -1651.237222744