Molecule SMILES: CCC1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.51148, 0.86897, 0.82952
Dipole moment mu (Debye): 4.3591
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1455.8744
Zero-point vibrational energy (Hartree): 0.146222
Internal energy at 0 K (Hartree): -401.965788
Internal energy at 298.15 K (Hartree): -401.956313
Enthalpy at 298.15 K (Hartree): -401.955368
Free energy at 298.15 K (Hartree): -402.000959
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1811.924079883
Atomization energy at 298.15 K (kcal/mol): -1821.9767740631
Atomization enthalpy at 298.15 K (kcal/mol): -1832.052058567
Atomization free energy at 298.15 K (kcal/mol): -1691.1166747121