Molecule SMILES: CCCc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.22283, 0.97504, 0.78583
Dipole moment mu (Debye): 2.5417
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1476.031
Zero-point vibrational energy (Hartree): 0.159694
Internal energy at 0 K (Hartree): -419.246526
Internal energy at 298.15 K (Hartree): -419.237155
Enthalpy at 298.15 K (Hartree): -419.236211
Free energy at 298.15 K (Hartree): -419.281674
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1839.1429102671
Atomization energy at 298.15 K (kcal/mol): -1850.148790618
Atomization enthalpy at 298.15 K (kcal/mol): -1860.8176986361
Atomization free energy at 298.15 K (kcal/mol): -1711.3274845841