Molecule SMILES: OC12CC(C1)CN1CC21
Rotational constants A, B, C (GHz): 2.52899, 1.94313, 1.4301
Dipole moment mu (Debye): 2.2771
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 971.5901
Zero-point vibrational energy (Hartree): 0.173172
Internal energy at 0 K (Hartree): -403.110596
Internal energy at 298.15 K (Hartree): -403.103332
Enthalpy at 298.15 K (Hartree): -403.102388
Free energy at 298.15 K (Hartree): -403.14158
Heat capacity at 298.15 K (cal/mol K): 30.914
Atomization energy at 0 K (kcal/mol): -1902.4497832411
Atomization energy at 298.15 K (kcal/mol): -1915.6670053081
Atomization enthalpy at 298.15 K (kcal/mol): -1926.928909331
Atomization free energy at 298.15 K (kcal/mol): -1765.6440361151