Molecule SMILES: N=C1CCCC(=O)CO1
Rotational constants A, B, C (GHz): 2.60428, 1.45054, 1.08535
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1126.6955
Zero-point vibrational energy (Hartree): 0.148568
Internal energy at 0 K (Hartree): -439.114213
Internal energy at 298.15 K (Hartree): -439.106008
Enthalpy at 298.15 K (Hartree): -439.105064
Free energy at 298.15 K (Hartree): -439.147633
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1768.3862504451
Atomization energy at 298.15 K (kcal/mol): -1779.235253546
Atomization enthalpy at 298.15 K (kcal/mol): -1789.311165559
Atomization free energy at 298.15 K (kcal/mol): -1646.224053343