Molecule SMILES: CCCC1OC1CC#N
Rotational constants A, B, C (GHz): 4.45837, 0.63615, 0.60613
Dipole moment mu (Debye): 5.1213
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1875.9738
Zero-point vibrational energy (Hartree): 0.169324
Internal energy at 0 K (Hartree): -403.15008
Internal energy at 298.15 K (Hartree): -403.140042
Enthalpy at 298.15 K (Hartree): -403.139098
Free energy at 298.15 K (Hartree): -403.186521
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1927.2263485971
Atomization energy at 298.15 K (kcal/mol): -1938.702860698
Atomization enthalpy at 298.15 K (kcal/mol): -1949.964764721
Atomization free energy at 298.15 K (kcal/mol): -1793.8449180841