Molecule SMILES: OC1CN2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.10676, 1.3135, 1.10492
Dipole moment mu (Debye): 1.2263
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1114.3547
Zero-point vibrational energy (Hartree): 0.148087
Internal energy at 0 K (Hartree): -439.080357
Internal energy at 298.15 K (Hartree): -439.072408
Enthalpy at 298.15 K (Hartree): -439.071464
Free energy at 298.15 K (Hartree): -439.113687
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1747.141305741
Atomization energy at 298.15 K (kcal/mol): -1758.150951146
Atomization enthalpy at 298.15 K (kcal/mol): -1768.226863159
Atomization free energy at 298.15 K (kcal/mol): -1624.9226328291