Molecule SMILES: CC1CCC1(O)CC#N
Rotational constants A, B, C (GHz): 3.15153, 1.07548, 0.9756
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1289.8473
Zero-point vibrational energy (Hartree): 0.169636
Internal energy at 0 K (Hartree): -403.1622
Internal energy at 298.15 K (Hartree): -403.152641
Enthalpy at 298.15 K (Hartree): -403.151697
Free energy at 298.15 K (Hartree): -403.1966
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1934.8317576771
Atomization energy at 298.15 K (kcal/mol): -1946.6088465891
Atomization enthalpy at 298.15 K (kcal/mol): -1957.870750612
Atomization free energy at 298.15 K (kcal/mol): -1800.169581295