Molecule SMILES: OCC1NC11CCCC1
Rotational constants A, B, C (GHz): 4.09844, 0.91311, 0.8361
Dipole moment mu (Debye): 2.5234
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1449.9002
Zero-point vibrational energy (Hartree): 0.196079
Internal energy at 0 K (Hartree): -404.336658
Internal energy at 298.15 K (Hartree): -404.327657
Enthalpy at 298.15 K (Hartree): -404.326713
Free energy at 298.15 K (Hartree): -404.371239
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -2043.963102885
Atomization energy at 298.15 K (kcal/mol): -2057.8674473071
Atomization enthalpy at 298.15 K (kcal/mol): -2070.31534334
Atomization free energy at 298.15 K (kcal/mol): -1896.04354386