Molecule SMILES: Cc1c(cncn1)O
Rotational constants A, B, C (GHz): 3.33794, 2.33586, 1.38612
Dipole moment mu (Debye): 3.1422
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 839.1361
Zero-point vibrational energy (Hartree): 0.108531
Internal energy at 0 K (Hartree): -378.780993
Internal energy at 298.15 K (Hartree): -378.774024
Enthalpy at 298.15 K (Hartree): -378.77308
Free energy at 298.15 K (Hartree): -378.812056
Heat capacity at 298.15 K (cal/mol K): 25.839
Atomization energy at 0 K (kcal/mol): -1451.550053746
Atomization energy at 298.15 K (kcal/mol): -1459.619819486
Atomization enthalpy at 298.15 K (kcal/mol): -1467.324374988
Atomization free energy at 298.15 K (kcal/mol): -1357.040295747