Molecule SMILES: C1OC11C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.40465, 1.60713, 1.45337
Dipole moment mu (Debye): 3.0255
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 951.9083
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -401.864933
Internal energy at 298.15 K (Hartree): -401.858239
Enthalpy at 298.15 K (Hartree): -401.857294
Free energy at 298.15 K (Hartree): -401.895817
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1748.6366596881
Atomization energy at 298.15 K (kcal/mol): -1760.4344563971
Atomization enthalpy at 298.15 K (kcal/mol): -1770.509740901
Atomization free energy at 298.15 K (kcal/mol): -1625.1391234341