Molecule SMILES: CCN1CC1(C)COC
Rotational constants A, B, C (GHz): 3.98261, 0.74715, 0.70443
Dipole moment mu (Debye): 0.4841
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1755.8376
Zero-point vibrational energy (Hartree): 0.214428
Internal energy at 0 K (Hartree): -405.513844
Internal energy at 298.15 K (Hartree): -405.502695
Enthalpy at 298.15 K (Hartree): -405.50175
Free energy at 298.15 K (Hartree): -405.550539
Heat capacity at 298.15 K (cal/mol K): 39.909
Atomization energy at 0 K (kcal/mol): -2154.806292645
Atomization energy at 298.15 K (kcal/mol): -2169.1398532231
Atomization enthalpy at 298.15 K (kcal/mol): -2182.773113757
Atomization free energy at 298.15 K (kcal/mol): -1994.842325874