Molecule SMILES: CCn1cc(c(c1)O)N
Rotational constants A, B, C (GHz): 3.33884, 1.0494, 0.86397
Dipole moment mu (Debye): 3.1653
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1376.5936
Zero-point vibrational energy (Hartree): 0.159921
Internal energy at 0 K (Hartree): -419.232165
Internal energy at 298.15 K (Hartree): -419.222725
Enthalpy at 298.15 K (Hartree): -419.221781
Free energy at 298.15 K (Hartree): -419.266854
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1830.131253518
Atomization energy at 298.15 K (kcal/mol): -1841.0938357481
Atomization enthalpy at 298.15 K (kcal/mol): -1851.762743766
Atomization free energy at 298.15 K (kcal/mol): -1702.0278012041