Molecule SMILES: c1c(n[nH]c1O)C2CC2
Rotational constants A, B, C (GHz): 4.43643, 0.99539, 0.86894
Dipole moment mu (Debye): 2.5528
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1317.4332
Zero-point vibrational energy (Hartree): 0.137447
Internal energy at 0 K (Hartree): -418.014313
Internal energy at 298.15 K (Hartree): -418.006173
Enthalpy at 298.15 K (Hartree): -418.005228
Free energy at 298.15 K (Hartree): -418.047356
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1693.769782764
Atomization energy at 298.15 K (kcal/mol): -1703.771021206
Atomization enthalpy at 298.15 K (kcal/mol): -1713.253309705
Atomization free energy at 298.15 K (kcal/mol): -1578.004412408