Molecule SMILES: CCC1C(O)C1CC#N
Rotational constants A, B, C (GHz): 3.47779, 0.91615, 0.85776
Dipole moment mu (Debye): 3.3532
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1427.2543
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -403.150288
Internal energy at 298.15 K (Hartree): -403.14035
Enthalpy at 298.15 K (Hartree): -403.139406
Free energy at 298.15 K (Hartree): -403.186043
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1927.3568704691
Atomization energy at 298.15 K (kcal/mol): -1938.8961334701
Atomization enthalpy at 298.15 K (kcal/mol): -1950.158037493
Atomization free energy at 298.15 K (kcal/mol): -1793.544968782