Molecule SMILES: CC(=O)CN1CC1
Rotational constants A, B, C (GHz): 5.76194, 1.58148, 1.44439
Dipole moment mu (Debye): 2.5562
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 876.144
Zero-point vibrational energy (Hartree): 0.13489
Internal energy at 0 K (Hartree): -325.760915
Internal energy at 298.15 K (Hartree): -325.753121
Enthalpy at 298.15 K (Hartree): -325.752176
Free energy at 298.15 K (Hartree): -325.793848
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1491.0605304221
Atomization energy at 298.15 K (kcal/mol): -1500.389706725
Atomization enthalpy at 298.15 K (kcal/mol): -1509.280254237
Atomization free energy at 298.15 K (kcal/mol): -1387.102996919