Molecule SMILES: N#CC1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.43205, 1.44813, 1.08156
Dipole moment mu (Debye): 4.8354
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1144.6632
Zero-point vibrational energy (Hartree): 0.148223
Internal energy at 0 K (Hartree): -401.927679
Internal energy at 298.15 K (Hartree): -401.919376
Enthalpy at 298.15 K (Hartree): -401.918432
Free energy at 298.15 K (Hartree): -401.961153
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1788.0103394021
Atomization energy at 298.15 K (kcal/mol): -1798.7984741301
Atomization enthalpy at 298.15 K (kcal/mol): -1808.874386143
Atomization free energy at 298.15 K (kcal/mol): -1666.1380514581