Molecule SMILES: CC1N2CC1(O)C21CC1
Rotational constants A, B, C (GHz): 2.67559, 1.46774, 1.28788
Dipole moment mu (Debye): 1.7611
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1100.191
Zero-point vibrational energy (Hartree): 0.169892
Internal energy at 0 K (Hartree): -403.054773
Internal energy at 298.15 K (Hartree): -403.0461
Enthalpy at 298.15 K (Hartree): -403.045156
Free energy at 298.15 K (Hartree): -403.087431
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1867.420348334
Atomization energy at 298.15 K (kcal/mol): -1879.7534102201
Atomization enthalpy at 298.15 K (kcal/mol): -1891.015314243
Atomization free energy at 298.15 K (kcal/mol): -1731.665051274