Molecule SMILES: N#CC1COCCCN1
Rotational constants A, B, C (GHz): 3.18528, 1.15938, 0.9279
Dipole moment mu (Debye): 4.3986
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1258.3838
Zero-point vibrational energy (Hartree): 0.161663
Internal energy at 0 K (Hartree): -419.20593
Internal energy at 298.15 K (Hartree): -419.197505
Enthalpy at 298.15 K (Hartree): -419.19656
Free energy at 298.15 K (Hartree): -419.239124
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1813.6685549031
Atomization energy at 298.15 K (kcal/mol): -1825.268058768
Atomization enthalpy at 298.15 K (kcal/mol): -1835.936339277
Atomization free energy at 298.15 K (kcal/mol): -1684.626976634