Molecule SMILES: Cc1c(nn[nH]1)COC
Rotational constants A, B, C (GHz): 3.25722, 1.09442, 0.8512
Dipole moment mu (Debye): 4.1012
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1350.7135
Zero-point vibrational energy (Hartree): 0.147693
Internal energy at 0 K (Hartree): -435.261093
Internal energy at 298.15 K (Hartree): -435.251881
Enthalpy at 298.15 K (Hartree): -435.250937
Free energy at 298.15 K (Hartree): -435.295989
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1699.6796625261
Atomization energy at 298.15 K (kcal/mol): -1709.8961365551
Atomization enthalpy at 298.15 K (kcal/mol): -1719.972048568
Atomization free energy at 298.15 K (kcal/mol): -1578.0834785421