Molecule SMILES: C1N2CC3OCCCC123
Rotational constants A, B, C (GHz): 2.96482, 1.71061, 1.26417
Dipole moment mu (Debye): 2.0164
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1032.8389
Zero-point vibrational energy (Hartree): 0.173717
Internal energy at 0 K (Hartree): -403.111095
Internal energy at 298.15 K (Hartree): -403.103879
Enthalpy at 298.15 K (Hartree): -403.102935
Free energy at 298.15 K (Hartree): -403.142468
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1902.762910232
Atomization energy at 298.15 K (kcal/mol): -1916.010252731
Atomization enthalpy at 298.15 K (kcal/mol): -1927.272156754
Atomization free energy at 298.15 K (kcal/mol): -1766.201264107