Molecule SMILES: CCCC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.08316, 0.73818, 0.7105
Dipole moment mu (Debye): 1.5146
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1730.0189
Zero-point vibrational energy (Hartree): 0.191873
Internal energy at 0 K (Hartree): -404.342525
Internal energy at 298.15 K (Hartree): -404.332099
Enthalpy at 298.15 K (Hartree): -404.331155
Free energy at 298.15 K (Hartree): -404.378931
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -2047.6446981881
Atomization energy at 298.15 K (kcal/mol): -2060.6548422851
Atomization enthalpy at 298.15 K (kcal/mol): -2073.102738318
Atomization free energy at 298.15 K (kcal/mol): -1900.8703430881