Molecule SMILES: Cc1c2n(c(n1)O)CC2
Rotational constants A, B, C (GHz): 2.13774, 1.92233, 1.03188
Dipole moment mu (Debye): 2.3799
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1133.079
Zero-point vibrational energy (Hartree): 0.137412
Internal energy at 0 K (Hartree): -418.020362
Internal energy at 298.15 K (Hartree): -418.012155
Enthalpy at 298.15 K (Hartree): -418.011211
Free energy at 298.15 K (Hartree): -418.053568
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1697.565584705
Atomization energy at 298.15 K (kcal/mol): -1707.5247800441
Atomization enthalpy at 298.15 K (kcal/mol): -1717.007696052
Atomization free energy at 298.15 K (kcal/mol): -1581.902498316