Molecule SMILES: CC1=CCCCN1C=O
Rotational constants A, B, C (GHz): 2.71444, 1.41944, 0.99748
Dipole moment mu (Debye): 3.5445
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1212.9712
Zero-point vibrational energy (Hartree): 0.172669
Internal energy at 0 K (Hartree): -403.199851
Internal energy at 298.15 K (Hartree): -403.191298
Enthalpy at 298.15 K (Hartree): -403.190354
Free energy at 298.15 K (Hartree): -403.233091
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1958.4580990361
Atomization energy at 298.15 K (kcal/mol): -1970.8664620021
Atomization enthalpy at 298.15 K (kcal/mol): -1982.128366025
Atomization free energy at 298.15 K (kcal/mol): -1823.0680122141