Molecule SMILES: C(C1CO1)N1C2CC1C2
Rotational constants A, B, C (GHz): 4.45898, 0.97762, 0.95248
Dipole moment mu (Debye): 1.5783
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1314.3065
Zero-point vibrational energy (Hartree): 0.171331
Internal energy at 0 K (Hartree): -403.038826
Internal energy at 298.15 K (Hartree): -403.030923
Enthalpy at 298.15 K (Hartree): -403.029979
Free energy at 298.15 K (Hartree): -403.072168
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1857.413462311
Atomization energy at 298.15 K (kcal/mol): -1870.229706127
Atomization enthalpy at 298.15 K (kcal/mol): -1881.49161015
Atomization free energy at 298.15 K (kcal/mol): -1722.087381407