Molecule SMILES: CN1C2CC3OC2CC13
Rotational constants A, B, C (GHz): 3.08069, 1.8787, 1.59871
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 920.4272
Zero-point vibrational energy (Hartree): 0.174976
Internal energy at 0 K (Hartree): -403.121996
Internal energy at 298.15 K (Hartree): -403.115443
Enthalpy at 298.15 K (Hartree): -403.114499
Free energy at 298.15 K (Hartree): -403.152539
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1909.603385841
Atomization energy at 298.15 K (kcal/mol): -1923.2667668071
Atomization enthalpy at 298.15 K (kcal/mol): -1934.52867083
Atomization free energy at 298.15 K (kcal/mol): -1772.520907246