Molecule SMILES: N1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 3.2988, 3.11186, 2.39743
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 645.2604
Zero-point vibrational energy (Hartree): 0.12235
Internal energy at 0 K (Hartree): -362.604463
Internal energy at 298.15 K (Hartree): -362.599306
Enthalpy at 298.15 K (Hartree): -362.598362
Free energy at 298.15 K (Hartree): -362.633313
Heat capacity at 298.15 K (cal/mol K): 22.278
Atomization energy at 0 K (kcal/mol): -1489.38006132
Atomization energy at 298.15 K (kcal/mol): -1499.4760536211
Atomization enthalpy at 298.15 K (kcal/mol): -1507.773605128
Atomization free energy at 298.15 K (kcal/mol): -1387.104251937