Molecule SMILES: N=C1CCCCC(=O)O1
Rotational constants A, B, C (GHz): 2.21691, 1.68519, 1.10423
Dipole moment mu (Debye): 3.4139
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1111.167
Zero-point vibrational energy (Hartree): 0.149083
Internal energy at 0 K (Hartree): -439.137677
Internal energy at 298.15 K (Hartree): -439.12955
Enthalpy at 298.15 K (Hartree): -439.128606
Free energy at 298.15 K (Hartree): -439.171014
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1783.1101216211
Atomization energy at 298.15 K (kcal/mol): -1794.0080704241
Atomization enthalpy at 298.15 K (kcal/mol): -1804.083982437
Atomization free energy at 298.15 K (kcal/mol): -1660.8958412721