Molecule SMILES: OC12CC(C1)C2N1CC1
Rotational constants A, B, C (GHz): 3.14354, 1.27438, 1.14719
Dipole moment mu (Debye): 2.0465
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1154.473
Zero-point vibrational energy (Hartree): 0.17141
Internal energy at 0 K (Hartree): -403.059282
Internal energy at 298.15 K (Hartree): -403.051196
Enthalpy at 298.15 K (Hartree): -403.050251
Free energy at 298.15 K (Hartree): -403.092118
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1870.2497864151
Atomization energy at 298.15 K (kcal/mol): -1882.951196084
Atomization enthalpy at 298.15 K (kcal/mol): -1894.212472598
Atomization free energy at 298.15 K (kcal/mol): -1734.6061859571