Molecule SMILES: CCn1c(cc(n1)N)O
Rotational constants A, B, C (GHz): 2.55296, 1.34427, 0.94062
Dipole moment mu (Debye): 2.2912
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1257.0322
Zero-point vibrational energy (Hartree): 0.148359
Internal energy at 0 K (Hartree): -435.289764
Internal energy at 298.15 K (Hartree): -435.280441
Enthalpy at 298.15 K (Hartree): -435.279497
Free energy at 298.15 K (Hartree): -435.32434
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1717.670973065
Atomization energy at 298.15 K (kcal/mol): -1727.817793595
Atomization enthalpy at 298.15 K (kcal/mol): -1737.893705608
Atomization free energy at 298.15 K (kcal/mol): -1595.873986201