Molecule SMILES: OC1CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.57424, 1.44999, 1.15284
Dipole moment mu (Debye): 3.64
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1001.2598
Zero-point vibrational energy (Hartree): 0.144187
Internal energy at 0 K (Hartree): -401.045262
Internal energy at 298.15 K (Hartree): -401.037648
Enthalpy at 298.15 K (Hartree): -401.036704
Free energy at 298.15 K (Hartree): -401.077203
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1628.966928334
Atomization energy at 298.15 K (kcal/mol): -1639.297609001
Atomization enthalpy at 298.15 K (kcal/mol): -1648.781152518
Atomization free energy at 298.15 K (kcal/mol): -1515.003763826