Molecule SMILES: C1Cn2c1c(nn2)O
Rotational constants A, B, C (GHz): 4.36452, 2.0614, 1.4256
Dipole moment mu (Debye): 3.7835
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 809.8677
Zero-point vibrational energy (Hartree): 0.09781
Internal energy at 0 K (Hartree): -394.737688
Internal energy at 298.15 K (Hartree): -394.731481
Enthalpy at 298.15 K (Hartree): -394.730537
Free energy at 298.15 K (Hartree): -394.768089
Heat capacity at 298.15 K (cal/mol K): 23.243
Atomization energy at 0 K (kcal/mol): -1275.7716051571
Atomization energy at 298.15 K (kcal/mol): -1283.430352502
Atomization enthalpy at 298.15 K (kcal/mol): -1290.541911999
Atomization free energy at 298.15 K (kcal/mol): -1187.223810167