Molecule SMILES: OC1CN2C3CC12CC3
Rotational constants A, B, C (GHz): 3.32832, 1.47592, 1.40097
Dipole moment mu (Debye): 1.8448
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1014.584
Zero-point vibrational energy (Hartree): 0.173049
Internal energy at 0 K (Hartree): -403.051554
Internal energy at 298.15 K (Hartree): -403.044428
Enthalpy at 298.15 K (Hartree): -403.043483
Free energy at 298.15 K (Hartree): -403.082613
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1865.400396863
Atomization energy at 298.15 K (kcal/mol): -1878.704215172
Atomization enthalpy at 298.15 K (kcal/mol): -1889.965491686
Atomization free energy at 298.15 K (kcal/mol): -1728.641712912