Molecule SMILES: CC1(CN1CCOC)C
Rotational constants A, B, C (GHz): 4.35596, 0.64113, 0.61499
Dipole moment mu (Debye): 0.7004
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1953.0798
Zero-point vibrational energy (Hartree): 0.214286
Internal energy at 0 K (Hartree): -405.513542
Internal energy at 298.15 K (Hartree): -405.502348
Enthalpy at 298.15 K (Hartree): -405.501404
Free energy at 298.15 K (Hartree): -405.550483
Heat capacity at 298.15 K (cal/mol K): 39.951
Atomization energy at 0 K (kcal/mol): -2154.616784927
Atomization energy at 298.15 K (kcal/mol): -2168.9221076
Atomization enthalpy at 298.15 K (kcal/mol): -2182.555995643
Atomization free energy at 298.15 K (kcal/mol): -1994.80718537