Molecule SMILES: OC1CN2C(C3CC3)C12
Rotational constants A, B, C (GHz): 2.92805, 1.23112, 1.08822
Dipole moment mu (Debye): 1.8141
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1203.8072
Zero-point vibrational energy (Hartree): 0.171799
Internal energy at 0 K (Hartree): -403.076169
Internal energy at 298.15 K (Hartree): -403.067857
Enthalpy at 298.15 K (Hartree): -403.066913
Free energy at 298.15 K (Hartree): -403.109265
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1880.846530898
Atomization energy at 298.15 K (kcal/mol): -1893.406123533
Atomization enthalpy at 298.15 K (kcal/mol): -1904.668027556
Atomization free energy at 298.15 K (kcal/mol): -1745.36608278