Molecule SMILES: CN1CC(C1)(CO)OC
Rotational constants A, B, C (GHz): 2.59973, 1.15243, 0.95065
Dipole moment mu (Debye): 1.7456
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1349.3237
Zero-point vibrational energy (Hartree): 0.19208
Internal energy at 0 K (Hartree): -441.43848
Internal energy at 298.15 K (Hartree): -441.428212
Enthalpy at 298.15 K (Hartree): -441.427268
Free energy at 298.15 K (Hartree): -441.473916
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -1971.1814715201
Atomization energy at 298.15 K (kcal/mol): -1984.29013453
Atomization enthalpy at 298.15 K (kcal/mol): -1996.7380305631
Atomization free energy at 298.15 K (kcal/mol): -1823.542409018