Molecule SMILES: OC1C2NC11C=CCC21
Rotational constants A, B, C (GHz): 3.14573, 1.55187, 1.42357
Dipole moment mu (Debye): 2.4521
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 977.0663
Zero-point vibrational energy (Hartree): 0.150137
Internal energy at 0 K (Hartree): -401.851768
Internal energy at 298.15 K (Hartree): -401.845056
Enthalpy at 298.15 K (Hartree): -401.844112
Free energy at 298.15 K (Hartree): -401.882436
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1740.375503703
Atomization energy at 298.15 K (kcal/mol): -1752.16200525
Atomization enthalpy at 298.15 K (kcal/mol): -1762.237917263
Atomization free energy at 298.15 K (kcal/mol): -1616.742425505