Molecule SMILES: Cc1[nH]c(c(n1)N)OC
Rotational constants A, B, C (GHz): 3.02526, 1.23525, 0.91706
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1286.5492
Zero-point vibrational energy (Hartree): 0.147687
Internal energy at 0 K (Hartree): -435.295413
Internal energy at 298.15 K (Hartree): -435.285632
Enthalpy at 298.15 K (Hartree): -435.284687
Free energy at 298.15 K (Hartree): -435.330635
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1721.215771406
Atomization energy at 298.15 K (kcal/mol): -1731.075192814
Atomization enthalpy at 298.15 K (kcal/mol): -1741.150477318
Atomization free energy at 298.15 K (kcal/mol): -1599.824155356