Molecule SMILES: C1N2CCOC3CCC123
Rotational constants A, B, C (GHz): 2.37806, 2.03262, 1.35928
Dipole moment mu (Debye): 0.337
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1000.5746
Zero-point vibrational energy (Hartree): 0.173306
Internal energy at 0 K (Hartree): -403.109036
Internal energy at 298.15 K (Hartree): -403.101721
Enthalpy at 298.15 K (Hartree): -403.100777
Free energy at 298.15 K (Hartree): -403.140519
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1901.470869201
Atomization energy at 298.15 K (kcal/mol): -1914.656088309
Atomization enthalpy at 298.15 K (kcal/mol): -1925.917992332
Atomization free energy at 298.15 K (kcal/mol): -1764.978249066