Molecule SMILES: O=CCCC1CC(=O)N1
Rotational constants A, B, C (GHz): 6.16154, 0.6091, 0.5852
Dipole moment mu (Debye): 1.2379
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1813.3261
Zero-point vibrational energy (Hartree): 0.146092
Internal energy at 0 K (Hartree): -439.118191
Internal energy at 298.15 K (Hartree): -439.1089
Enthalpy at 298.15 K (Hartree): -439.107956
Free energy at 298.15 K (Hartree): -439.153948
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1770.8824812471
Atomization energy at 298.15 K (kcal/mol): -1781.0500095741
Atomization enthalpy at 298.15 K (kcal/mol): -1791.125921587
Atomization free energy at 298.15 K (kcal/mol): -1650.1867726781