Molecule SMILES: c1c(n(nn1)C2CC2)O
Rotational constants A, B, C (GHz): 3.08143, 1.42534, 1.05664
Dipole moment mu (Debye): 4.32
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1111.6377
Zero-point vibrational energy (Hartree): 0.125282
Internal energy at 0 K (Hartree): -434.041707
Internal energy at 298.15 K (Hartree): -434.033837
Enthalpy at 298.15 K (Hartree): -434.032893
Free energy at 298.15 K (Hartree): -434.075127
Heat capacity at 298.15 K (cal/mol K): 29.187
Atomization energy at 0 K (kcal/mol): -1562.355592966
Atomization energy at 298.15 K (kcal/mol): -1571.637078585
Atomization enthalpy at 298.15 K (kcal/mol): -1580.526998588
Atomization free energy at 298.15 K (kcal/mol): -1453.20416747