Molecule SMILES: Cn1nc2c(n1)COC2
Rotational constants A, B, C (GHz): 4.93872, 1.24264, 1.012
Dipole moment mu (Debye): 1.5981
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1137.2722
Zero-point vibrational energy (Hartree): 0.126645
Internal energy at 0 K (Hartree): -434.057691
Internal energy at 298.15 K (Hartree): -434.049971
Enthalpy at 298.15 K (Hartree): -434.049026
Free energy at 298.15 K (Hartree): -434.09098
Heat capacity at 298.15 K (cal/mol K): 27.254
Atomization energy at 0 K (kcal/mol): -1572.385696822
Atomization energy at 298.15 K (kcal/mol): -1581.761308791
Atomization enthalpy at 298.15 K (kcal/mol): -1590.650601285
Atomization free energy at 298.15 K (kcal/mol): -1463.152067647