Molecule SMILES: CCC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 4.41389, 1.35557, 1.11302
Dipole moment mu (Debye): 3.7124
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1080.0242
Zero-point vibrational energy (Hartree): 0.142437
Internal energy at 0 K (Hartree): -363.922042
Internal energy at 298.15 K (Hartree): -363.914047
Enthalpy at 298.15 K (Hartree): -363.913103
Free energy at 298.15 K (Hartree): -363.954657
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1688.321122117
Atomization energy at 298.15 K (kcal/mol): -1698.4133493641
Atomization enthalpy at 298.15 K (kcal/mol): -1707.896892881
Atomization free energy at 298.15 K (kcal/mol): -1575.0369223471