Molecule SMILES: CCc1cn(cc1O)C
Rotational constants A, B, C (GHz): 2.85718, 1.16318, 0.88628
Dipole moment mu (Debye): 1.8488
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1367.2607
Zero-point vibrational energy (Hartree): 0.17024
Internal energy at 0 K (Hartree): -403.183741
Internal energy at 298.15 K (Hartree): -403.173773
Enthalpy at 298.15 K (Hartree): -403.172829
Free energy at 298.15 K (Hartree): -403.218933
Heat capacity at 298.15 K (cal/mol K): 35.982
Atomization energy at 0 K (kcal/mol): -1948.348929046
Atomization energy at 298.15 K (kcal/mol): -1959.869366777
Atomization enthalpy at 298.15 K (kcal/mol): -1971.1312708
Atomization free energy at 298.15 K (kcal/mol): -1814.183739792