Molecule SMILES: OCC1NC11CCC1
Rotational constants A, B, C (GHz): 4.99776, 1.1883, 1.10654
Dipole moment mu (Debye): 2.4479
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1126.2144
Zero-point vibrational energy (Hartree): 0.16612
Internal energy at 0 K (Hartree): -365.020726
Internal energy at 298.15 K (Hartree): -365.012609
Enthalpy at 298.15 K (Hartree): -365.011665
Free energy at 298.15 K (Hartree): -365.053661
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1749.903600359
Atomization energy at 298.15 K (kcal/mol): -1761.696376996
Atomization enthalpy at 298.15 K (kcal/mol): -1772.365912523
Atomization free energy at 298.15 K (kcal/mol): -1623.449241697