Molecule SMILES: Cc1c(c([nH]n1)OC)N
Rotational constants A, B, C (GHz): 3.00181, 1.31867, 0.94421
Dipole moment mu (Debye): 2.0421
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1239.0407
Zero-point vibrational energy (Hartree): 0.147886
Internal energy at 0 K (Hartree): -435.272457
Internal energy at 298.15 K (Hartree): -435.262713
Enthalpy at 298.15 K (Hartree): -435.261769
Free energy at 298.15 K (Hartree): -435.307644
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1706.810674802
Atomization energy at 298.15 K (kcal/mol): -1716.693314043
Atomization enthalpy at 298.15 K (kcal/mol): -1726.769226056
Atomization free energy at 298.15 K (kcal/mol): -1585.397095937