Molecule SMILES: CCC1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.27477, 1.14272, 0.88584
Dipole moment mu (Debye): 1.8996
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1293.3834
Zero-point vibrational energy (Hartree): 0.148457
Internal energy at 0 K (Hartree): -439.181271
Internal energy at 298.15 K (Hartree): -439.172622
Enthalpy at 298.15 K (Hartree): -439.171678
Free energy at 298.15 K (Hartree): -439.215441
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1810.4657489671
Atomization energy at 298.15 K (kcal/mol): -1821.036138072
Atomization enthalpy at 298.15 K (kcal/mol): -1831.112050085
Atomization free energy at 298.15 K (kcal/mol): -1688.7741836151