Molecule SMILES: CN1CCCC1=O
Rotational constants A, B, C (GHz): 3.76539, 2.98471, 1.75121
Dipole moment mu (Debye): 3.6417
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 726.7783
Zero-point vibrational energy (Hartree): 0.138617
Internal energy at 0 K (Hartree): -325.830752
Internal energy at 298.15 K (Hartree): -325.823815
Enthalpy at 298.15 K (Hartree): -325.822871
Free energy at 298.15 K (Hartree): -325.861628
Heat capacity at 298.15 K (cal/mol K): 24.956
Atomization energy at 0 K (kcal/mol): -1534.883876455
Atomization energy at 298.15 K (kcal/mol): -1544.7508279711
Atomization enthalpy at 298.15 K (kcal/mol): -1553.642002992
Atomization free energy at 298.15 K (kcal/mol): -1429.635556939