Molecule SMILES: CCn1c(ccc1O)N
Rotational constants A, B, C (GHz): 1.99354, 1.82923, 1.02954
Dipole moment mu (Debye): 0.3764
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1175.9524
Zero-point vibrational energy (Hartree): 0.159348
Internal energy at 0 K (Hartree): -419.236879
Internal energy at 298.15 K (Hartree): -419.227158
Enthalpy at 298.15 K (Hartree): -419.226214
Free energy at 298.15 K (Hartree): -419.271625
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -1833.089330944
Atomization energy at 298.15 K (kcal/mol): -1843.875583145
Atomization enthalpy at 298.15 K (kcal/mol): -1854.544491163
Atomization free energy at 298.15 K (kcal/mol): -1705.021646643