Molecule SMILES: CCCC1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.90571, 1.20077, 0.85215
Dipole moment mu (Debye): 4.5055
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1431.1152
Zero-point vibrational energy (Hartree): 0.169217
Internal energy at 0 K (Hartree): -403.153181
Internal energy at 298.15 K (Hartree): -403.143063
Enthalpy at 298.15 K (Hartree): -403.142119
Free energy at 298.15 K (Hartree): -403.188552
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1929.1722540061
Atomization energy at 298.15 K (kcal/mol): -1940.5985653871
Atomization enthalpy at 298.15 K (kcal/mol): -1951.86046941
Atomization free energy at 298.15 K (kcal/mol): -1795.1193888631