Molecule SMILES: CCn1cc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.25525, 1.1082, 0.89198
Dipole moment mu (Debye): 1.8897
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1326.2423
Zero-point vibrational energy (Hartree): 0.148356
Internal energy at 0 K (Hartree): -435.284999
Internal energy at 298.15 K (Hartree): -435.275577
Enthalpy at 298.15 K (Hartree): -435.274633
Free energy at 298.15 K (Hartree): -435.319763
Heat capacity at 298.15 K (cal/mol K): 34.14
Atomization energy at 0 K (kcal/mol): -1714.6808926801
Atomization energy at 298.15 K (kcal/mol): -1724.765589819
Atomization enthalpy at 298.15 K (kcal/mol): -1734.841501832
Atomization free energy at 298.15 K (kcal/mol): -1593.001877508