Molecule SMILES: COc1c(cncn1)O
Rotational constants A, B, C (GHz): 2.67927, 1.64307, 1.02505
Dipole moment mu (Debye): 3.1697
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1095.4004
Zero-point vibrational energy (Hartree): 0.114312
Internal energy at 0 K (Hartree): -453.999789
Internal energy at 298.15 K (Hartree): -453.992007
Enthalpy at 298.15 K (Hartree): -453.991063
Free energy at 298.15 K (Hartree): -454.032246
Heat capacity at 298.15 K (cal/mol K): 28.609
Atomization energy at 0 K (kcal/mol): -1548.322609199
Atomization energy at 298.15 K (kcal/mol): -1556.770762866
Atomization enthalpy at 298.15 K (kcal/mol): -1565.067686864
Atomization free energy at 298.15 K (kcal/mol): -1445.304456669