Molecule SMILES: CCC1C(O)CC1C#N
Rotational constants A, B, C (GHz): 2.23578, 1.28605, 0.91866
Dipole moment mu (Debye): 2.6924
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1303.0106
Zero-point vibrational energy (Hartree): 0.170743
Internal energy at 0 K (Hartree): -403.157179
Internal energy at 298.15 K (Hartree): -403.147746
Enthalpy at 298.15 K (Hartree): -403.146802
Free energy at 298.15 K (Hartree): -403.191432
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1931.6810349881
Atomization energy at 298.15 K (kcal/mol): -1943.537190034
Atomization enthalpy at 298.15 K (kcal/mol): -1954.799094057
Atomization free energy at 298.15 K (kcal/mol): -1796.9266147831