Molecule SMILES: CC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 3.51092, 1.4094, 1.06392
Dipole moment mu (Debye): 4.0313
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1122.9273
Zero-point vibrational energy (Hartree): 0.165814
Internal energy at 0 K (Hartree): -327.940307
Internal energy at 298.15 K (Hartree): -327.931851
Enthalpy at 298.15 K (Hartree): -327.930907
Free energy at 298.15 K (Hartree): -327.973514
Heat capacity at 298.15 K (cal/mol K): 30.938
Atomization energy at 0 K (kcal/mol): -1836.115806851
Atomization energy at 298.15 K (kcal/mol): -1847.696485446
Atomization enthalpy at 298.15 K (kcal/mol): -1858.366020973
Atomization free energy at 298.15 K (kcal/mol): -1710.0881543091