Molecule SMILES: c1nncn1CCO
Rotational constants A, B, C (GHz): 6.94065, 1.07704, 1.00547
Dipole moment mu (Debye): 5.699
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1121.1384
Zero-point vibrational energy (Hartree): 0.120315
Internal energy at 0 K (Hartree): -395.982031
Internal energy at 298.15 K (Hartree): -395.974421
Enthalpy at 298.15 K (Hartree): -395.973477
Free energy at 298.15 K (Hartree): -396.01507
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1428.75641683
Atomization energy at 298.15 K (kcal/mol): -1437.311874536
Atomization enthalpy at 298.15 K (kcal/mol): -1445.609426043
Atomization free energy at 298.15 K (kcal/mol): -1328.49302881