Molecule SMILES: CCn1c(cc(n1)O)N
Rotational constants A, B, C (GHz): 2.58087, 1.32588, 0.93416
Dipole moment mu (Debye): 2.9103
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1256.99
Zero-point vibrational energy (Hartree): 0.148733
Internal energy at 0 K (Hartree): -435.291454
Internal energy at 298.15 K (Hartree): -435.282325
Enthalpy at 298.15 K (Hartree): -435.281381
Free energy at 298.15 K (Hartree): -435.325575
Heat capacity at 298.15 K (cal/mol K): 33.846
Atomization energy at 0 K (kcal/mol): -1718.731463275
Atomization energy at 298.15 K (kcal/mol): -1729.000020551
Atomization enthalpy at 298.15 K (kcal/mol): -1739.075932564
Atomization free energy at 298.15 K (kcal/mol): -1596.648959816