Molecule SMILES: C1NC23C=CCC2OC13
Rotational constants A, B, C (GHz): 3.28576, 1.71962, 1.34516
Dipole moment mu (Debye): 2.0539
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 970.4673
Zero-point vibrational energy (Hartree): 0.150009
Internal energy at 0 K (Hartree): -401.906643
Internal energy at 298.15 K (Hartree): -401.899763
Enthalpy at 298.15 K (Hartree): -401.898819
Free energy at 298.15 K (Hartree): -401.937803
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1774.810060078
Atomization energy at 298.15 K (kcal/mol): -1786.4911401131
Atomization enthalpy at 298.15 K (kcal/mol): -1796.567052126
Atomization free energy at 298.15 K (kcal/mol): -1651.485716308