Molecule SMILES: CNC1(CC1)C(=O)OC
Rotational constants A, B, C (GHz): 2.26277, 1.41965, 1.0049
Dipole moment mu (Debye): 1.8339
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1253.227
Zero-point vibrational energy (Hartree): 0.169583
Internal energy at 0 K (Hartree): -440.295325
Internal energy at 298.15 K (Hartree): -440.285312
Enthalpy at 298.15 K (Hartree): -440.284368
Free energy at 298.15 K (Hartree): -440.3305
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -1881.693040539
Atomization energy at 298.15 K (kcal/mol): -1893.184612856
Atomization enthalpy at 298.15 K (kcal/mol): -1904.446516879
Atomization free energy at 298.15 K (kcal/mol): -1747.26115996