Molecule SMILES: N=C1CCCC(=O)O1
Rotational constants A, B, C (GHz): 3.28699, 2.01513, 1.3082
Dipole moment mu (Debye): 3.3159
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 894.6303
Zero-point vibrational energy (Hartree): 0.120334
Internal energy at 0 K (Hartree): -399.859093
Internal energy at 298.15 K (Hartree): -399.852133
Enthalpy at 298.15 K (Hartree): -399.851189
Free energy at 298.15 K (Hartree): -399.890811
Heat capacity at 298.15 K (cal/mol K): 25.838
Atomization energy at 0 K (kcal/mol): -1512.486825227
Atomization energy at 298.15 K (kcal/mol): -1521.450791292
Atomization enthalpy at 298.15 K (kcal/mol): -1529.748342799
Atomization free energy at 298.15 K (kcal/mol): -1411.754687984