Molecule SMILES: C1C2N1CC21CCCO1
Rotational constants A, B, C (GHz): 3.86144, 1.26862, 1.17912
Dipole moment mu (Debye): 2.9373
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1121.4807
Zero-point vibrational energy (Hartree): 0.172723
Internal energy at 0 K (Hartree): -403.106263
Internal energy at 298.15 K (Hartree): -403.098594
Enthalpy at 298.15 K (Hartree): -403.09765
Free energy at 298.15 K (Hartree): -403.139476
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1899.7307867441
Atomization energy at 298.15 K (kcal/mol): -1912.6938676661
Atomization enthalpy at 298.15 K (kcal/mol): -1923.955771689
Atomization free energy at 298.15 K (kcal/mol): -1764.323757179