Molecule SMILES: CCCc1nc(no1)O
Rotational constants A, B, C (GHz): 5.44714, 0.78702, 0.73199
Dipole moment mu (Debye): 3.4878
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1555.1719
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -455.163933
Internal energy at 298.15 K (Hartree): -455.155178
Enthalpy at 298.15 K (Hartree): -455.154233
Free energy at 298.15 K (Hartree): -455.19904
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1650.981826581
Atomization energy at 298.15 K (kcal/mol): -1660.596519479
Atomization enthalpy at 298.15 K (kcal/mol): -1670.078807978
Atomization free energy at 298.15 K (kcal/mol): -1536.2556111291