Molecule SMILES: C1NC11C=CC2COC12
Rotational constants A, B, C (GHz): 3.16047, 1.60593, 1.25841
Dipole moment mu (Debye): 1.4402
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1017.4192
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -401.907949
Internal energy at 298.15 K (Hartree): -401.90081
Enthalpy at 298.15 K (Hartree): -401.899866
Free energy at 298.15 K (Hartree): -401.939554
Heat capacity at 298.15 K (cal/mol K): 28.424
Atomization energy at 0 K (kcal/mol): -1775.629586832
Atomization energy at 298.15 K (kcal/mol): -1787.148142036
Atomization enthalpy at 298.15 K (kcal/mol): -1797.224054049
Atomization free energy at 298.15 K (kcal/mol): -1652.584484567