Molecule SMILES: CN1CC2(CC2O)C1=O
Rotational constants A, B, C (GHz): 3.06301, 1.17234, 0.98207
Dipole moment mu (Debye): 3.0874
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1245.8673
Zero-point vibrational energy (Hartree): 0.146577
Internal energy at 0 K (Hartree): -439.084346
Internal energy at 298.15 K (Hartree): -439.075104
Enthalpy at 298.15 K (Hartree): -439.07416
Free energy at 298.15 K (Hartree): -439.118622
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1749.644439142
Atomization energy at 298.15 K (kcal/mol): -1759.8427154101
Atomization enthalpy at 298.15 K (kcal/mol): -1769.918627423
Atomization free energy at 298.15 K (kcal/mol): -1628.0193897441