Molecule SMILES: CN1CC(O)C1CO
Rotational constants A, B, C (GHz): 2.50914, 1.94219, 1.22763
Dipole moment mu (Debye): 1.8601
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1012.8916
Zero-point vibrational energy (Hartree): 0.16494
Internal energy at 0 K (Hartree): -402.160095
Internal energy at 298.15 K (Hartree): -402.151297
Enthalpy at 298.15 K (Hartree): -402.150353
Free energy at 298.15 K (Hartree): -402.193777
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1700.683049417
Atomization energy at 298.15 K (kcal/mol): -1712.047864916
Atomization enthalpy at 298.15 K (kcal/mol): -1722.717400443
Atomization free energy at 298.15 K (kcal/mol): -1574.441416306