Molecule SMILES: c1c2c(oc1N)CC=C2
Rotational constants A, B, C (GHz): 5.01041, 1.25354, 1.01031
Dipole moment mu (Debye): 1.5115
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1129.4491
Zero-point vibrational energy (Hartree): 0.126325
Internal energy at 0 K (Hartree): -400.77616
Internal energy at 298.15 K (Hartree): -400.768795
Enthalpy at 298.15 K (Hartree): -400.767851
Free energy at 298.15 K (Hartree): -400.807775
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1693.273423145
Atomization energy at 298.15 K (kcal/mol): -1702.8730558271
Atomization enthalpy at 298.15 K (kcal/mol): -1711.76297583
Atomization free energy at 298.15 K (kcal/mol): -1583.605557742