Molecule SMILES: O=CC1CCCN1C=O
Rotational constants A, B, C (GHz): 2.13269, 1.6052, 1.10037
Dipole moment mu (Debye): 5.4458
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1131.7652
Zero-point vibrational energy (Hartree): 0.14804
Internal energy at 0 K (Hartree): -439.130339
Internal energy at 298.15 K (Hartree): -439.121753
Enthalpy at 298.15 K (Hartree): -439.120809
Free energy at 298.15 K (Hartree): -439.16449
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1778.5054605791
Atomization energy at 298.15 K (kcal/mol): -1789.115382751
Atomization enthalpy at 298.15 K (kcal/mol): -1799.191294764
Atomization free energy at 298.15 K (kcal/mol): -1656.8019725561