Molecule SMILES: CCC1C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.24048, 1.18136, 0.93842
Dipole moment mu (Debye): 3.7786
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1340.523
Zero-point vibrational energy (Hartree): 0.170169
Internal energy at 0 K (Hartree): -403.152147
Internal energy at 298.15 K (Hartree): -403.142125
Enthalpy at 298.15 K (Hartree): -403.14118
Free energy at 298.15 K (Hartree): -403.187761
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -1928.5234097001
Atomization energy at 298.15 K (kcal/mol): -1940.0099619451
Atomization enthalpy at 298.15 K (kcal/mol): -1951.271238459
Atomization free energy at 298.15 K (kcal/mol): -1794.6230292441