Molecule SMILES: CCCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.33517, 0.93451, 0.81274
Dipole moment mu (Debye): 2.1454
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1509.802
Zero-point vibrational energy (Hartree): 0.19363
Internal energy at 0 K (Hartree): -404.304885
Internal energy at 298.15 K (Hartree): -404.295185
Enthalpy at 298.15 K (Hartree): -404.29424
Free energy at 298.15 K (Hartree): -404.33997
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -2024.0252594281
Atomization energy at 298.15 K (kcal/mol): -2037.4909750591
Atomization enthalpy at 298.15 K (kcal/mol): -2049.938243583
Atomization free energy at 298.15 K (kcal/mol): -1876.4219649391