Molecule SMILES: c1c(nc([nH]1)C2CC2)O
Rotational constants A, B, C (GHz): 3.96113, 1.07982, 0.90928
Dipole moment mu (Debye): 2.8393
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1271.6648
Zero-point vibrational energy (Hartree): 0.13786
Internal energy at 0 K (Hartree): -418.039377
Internal energy at 298.15 K (Hartree): -418.031379
Enthalpy at 298.15 K (Hartree): -418.030435
Free energy at 298.15 K (Hartree): -418.072427
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1709.49766834
Atomization energy at 298.15 K (kcal/mol): -1719.58801306
Atomization enthalpy at 298.15 K (kcal/mol): -1729.070929068
Atomization free energy at 298.15 K (kcal/mol): -1593.736690547