Molecule SMILES: c1c([nH]c(n1)C2CC2)O
Rotational constants A, B, C (GHz): 5.42266, 0.94943, 0.86289
Dipole moment mu (Debye): 2.4708
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1330.0237
Zero-point vibrational energy (Hartree): 0.137422
Internal energy at 0 K (Hartree): -418.031172
Internal energy at 298.15 K (Hartree): -418.022936
Enthalpy at 298.15 K (Hartree): -418.021991
Free energy at 298.15 K (Hartree): -418.065027
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1704.3489569951
Atomization energy at 298.15 K (kcal/mol): -1714.2899545731
Atomization enthalpy at 298.15 K (kcal/mol): -1723.772243072
Atomization free energy at 298.15 K (kcal/mol): -1589.093123947