Molecule SMILES: CC1CCC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.73434, 1.17511, 1.04367
Dipole moment mu (Debye): 3.8711
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1218.7952
Zero-point vibrational energy (Hartree): 0.146533
Internal energy at 0 K (Hartree): -401.963269
Internal energy at 298.15 K (Hartree): -401.95407
Enthalpy at 298.15 K (Hartree): -401.953126
Free energy at 298.15 K (Hartree): -401.998354
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1810.3433847121
Atomization energy at 298.15 K (kcal/mol): -1820.5692713761
Atomization enthalpy at 298.15 K (kcal/mol): -1830.645183389
Atomization free energy at 298.15 K (kcal/mol): -1689.4820137671