Molecule SMILES: CC1C(=O)CCNC1=O
Rotational constants A, B, C (GHz): 2.10263, 1.8372, 1.05312
Dipole moment mu (Debye): 3.6312
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1123.4663
Zero-point vibrational energy (Hartree): 0.148616
Internal energy at 0 K (Hartree): -439.155241
Internal energy at 298.15 K (Hartree): -439.146631
Enthalpy at 298.15 K (Hartree): -439.145687
Free energy at 298.15 K (Hartree): -439.188961
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1794.1316896971
Atomization energy at 298.15 K (kcal/mol): -1804.726551653
Atomization enthalpy at 298.15 K (kcal/mol): -1814.802463666
Atomization free energy at 298.15 K (kcal/mol): -1672.157745295