Molecule SMILES: C1C2OCC3C=CC2N13
Rotational constants A, B, C (GHz): 2.71179, 2.21196, 1.91878
Dipole moment mu (Debye): 0.2287
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 825.4912
Zero-point vibrational energy (Hartree): 0.151844
Internal energy at 0 K (Hartree): -401.907673
Internal energy at 298.15 K (Hartree): -401.901714
Enthalpy at 298.15 K (Hartree): -401.90077
Free energy at 298.15 K (Hartree): -401.937516
Heat capacity at 298.15 K (cal/mol K): 26.098
Atomization energy at 0 K (kcal/mol): -1775.4563943481
Atomization energy at 298.15 K (kcal/mol): -1787.7154101721
Atomization enthalpy at 298.15 K (kcal/mol): -1797.791322185
Atomization free energy at 298.15 K (kcal/mol): -1651.305621225