Molecule SMILES: C1Cc2c(nn[nH]2)OC1
Rotational constants A, B, C (GHz): 3.50718, 1.61492, 1.14852
Dipole moment mu (Debye): 5.9744
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1012.2367
Zero-point vibrational energy (Hartree): 0.128573
Internal energy at 0 K (Hartree): -434.072811
Internal energy at 298.15 K (Hartree): -434.066143
Enthalpy at 298.15 K (Hartree): -434.065199
Free energy at 298.15 K (Hartree): -434.103873
Heat capacity at 298.15 K (cal/mol K): 26.278
Atomization energy at 0 K (kcal/mol): -1581.8736329021
Atomization energy at 298.15 K (kcal/mol): -1591.909384339
Atomization enthalpy at 298.15 K (kcal/mol): -1600.799304342
Atomization free energy at 298.15 K (kcal/mol): -1471.2425411841