Molecule SMILES: CC12CC1OCC21CN1
Rotational constants A, B, C (GHz): 2.35905, 1.84189, 1.30699
Dipole moment mu (Debye): 2.5025
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1039.1354
Zero-point vibrational energy (Hartree): 0.171719
Internal energy at 0 K (Hartree): -403.107867
Internal energy at 298.15 K (Hartree): -403.099742
Enthalpy at 298.15 K (Hartree): -403.098798
Free energy at 298.15 K (Hartree): -403.140119
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -1900.7373111801
Atomization energy at 298.15 K (kcal/mol): -1913.414247998
Atomization enthalpy at 298.15 K (kcal/mol): -1924.676152021
Atomization free energy at 298.15 K (kcal/mol): -1764.7272454661