Molecule SMILES: N1C2C=CC1C1OC21
Rotational constants A, B, C (GHz): 4.17619, 2.45043, 2.28141
Dipole moment mu (Debye): 3.0815
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 663.3343
Zero-point vibrational energy (Hartree): 0.122169
Internal energy at 0 K (Hartree): -362.611716
Internal energy at 298.15 K (Hartree): -362.606479
Enthalpy at 298.15 K (Hartree): -362.605535
Free energy at 298.15 K (Hartree): -362.640645
Heat capacity at 298.15 K (cal/mol K): 22.602
Atomization energy at 0 K (kcal/mol): -1493.931384097
Atomization energy at 298.15 K (kcal/mol): -1503.977175678
Atomization enthalpy at 298.15 K (kcal/mol): -1512.274727185
Atomization free energy at 298.15 K (kcal/mol): -1391.705147925