Molecule SMILES: C1CC12C(=O)NCCO2
Rotational constants A, B, C (GHz): 2.53277, 1.79085, 1.18444
Dipole moment mu (Debye): 3.4386
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1048.1529
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -439.109602
Internal energy at 298.15 K (Hartree): -439.101796
Enthalpy at 298.15 K (Hartree): -439.100852
Free energy at 298.15 K (Hartree): -439.141903
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1765.492806446
Atomization energy at 298.15 K (kcal/mol): -1776.592185638
Atomization enthalpy at 298.15 K (kcal/mol): -1786.668097651
Atomization free energy at 298.15 K (kcal/mol): -1642.628426773