Molecule SMILES: COc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 7.12059, 1.28418, 1.09768
Dipole moment mu (Debye): 2.7069
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1042.9073
Zero-point vibrational energy (Hartree): 0.120232
Internal energy at 0 K (Hartree): -395.989218
Internal energy at 298.15 K (Hartree): -395.981246
Enthalpy at 298.15 K (Hartree): -395.980302
Free energy at 298.15 K (Hartree): -396.021368
Heat capacity at 298.15 K (cal/mol K): 28.768
Atomization energy at 0 K (kcal/mol): -1433.266324013
Atomization energy at 298.15 K (kcal/mol): -1441.594623461
Atomization enthalpy at 298.15 K (kcal/mol): -1449.892174968
Atomization free energy at 298.15 K (kcal/mol): -1332.445080492