Molecule SMILES: CCc1c(ocn1)NC
Rotational constants A, B, C (GHz): 2.38854, 1.31257, 0.92267
Dipole moment mu (Debye): 2.5748
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1316.7151
Zero-point vibrational energy (Hartree): 0.159721
Internal energy at 0 K (Hartree): -419.23875
Internal energy at 298.15 K (Hartree): -419.229389
Enthalpy at 298.15 K (Hartree): -419.228445
Free energy at 298.15 K (Hartree): -419.273878
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -1834.263400283
Atomization energy at 298.15 K (kcal/mol): -1845.2755557241
Atomization enthalpy at 298.15 K (kcal/mol): -1855.9444637421
Atomization free energy at 298.15 K (kcal/mol): -1706.4354244201