Molecule SMILES: C(C1CO1)N1C2CCC12
Rotational constants A, B, C (GHz): 3.73536, 1.08526, 1.01351
Dipole moment mu (Debye): 1.4322
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1251.8681
Zero-point vibrational energy (Hartree): 0.17136
Internal energy at 0 K (Hartree): -403.070072
Internal energy at 298.15 K (Hartree): -403.061948
Enthalpy at 298.15 K (Hartree): -403.061003
Free energy at 298.15 K (Hartree): -403.103488
Heat capacity at 298.15 K (cal/mol K): 31.116
Atomization energy at 0 K (kcal/mol): -1877.020608525
Atomization energy at 298.15 K (kcal/mol): -1889.698172852
Atomization enthalpy at 298.15 K (kcal/mol): -1900.9594493661
Atomization free energy at 298.15 K (kcal/mol): -1741.7409632871