Molecule SMILES: COc1cc(oc1N)N
Rotational constants A, B, C (GHz): 2.44166, 1.36675, 0.88633
Dipole moment mu (Debye): 2.4182
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1277.5736
Zero-point vibrational energy (Hartree): 0.135539
Internal energy at 0 K (Hartree): -455.147566
Internal energy at 298.15 K (Hartree): -455.138161
Enthalpy at 298.15 K (Hartree): -455.137217
Free energy at 298.15 K (Hartree): -455.181769
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1640.711386778
Atomization energy at 298.15 K (kcal/mol): -1649.918198826
Atomization enthalpy at 298.15 K (kcal/mol): -1659.401114834
Atomization free energy at 298.15 K (kcal/mol): -1525.41790319