Molecule SMILES: OC1CC1C1CN2CC12
Rotational constants A, B, C (GHz): 3.83737, 1.0317, 0.91162
Dipole moment mu (Debye): 3.0441
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1314.8541
Zero-point vibrational energy (Hartree): 0.17152
Internal energy at 0 K (Hartree): -403.073755
Internal energy at 298.15 K (Hartree): -403.065392
Enthalpy at 298.15 K (Hartree): -403.064447
Free energy at 298.15 K (Hartree): -403.107394
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1879.3317241721
Atomization energy at 298.15 K (kcal/mol): -1891.859313848
Atomization enthalpy at 298.15 K (kcal/mol): -1903.120590362
Atomization free energy at 298.15 K (kcal/mol): -1744.1920134411