Molecule SMILES: CCCC1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.26976, 1.0409, 0.81161
Dipole moment mu (Debye): 4.6559
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1475.3707
Zero-point vibrational energy (Hartree): 0.16904
Internal energy at 0 K (Hartree): -403.157152
Internal energy at 298.15 K (Hartree): -403.147091
Enthalpy at 298.15 K (Hartree): -403.146147
Free energy at 298.15 K (Hartree): -403.192491
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -1931.6640922451
Atomization energy at 298.15 K (kcal/mol): -1943.126171639
Atomization enthalpy at 298.15 K (kcal/mol): -1954.388075662
Atomization free energy at 298.15 K (kcal/mol): -1797.591146814