Molecule SMILES: N#CC1CC2CCC2O1
Rotational constants A, B, C (GHz): 2.52473, 1.58967, 1.44465
Dipole moment mu (Debye): 3.9501
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 998.1464
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -401.957141
Internal energy at 298.15 K (Hartree): -401.949541
Enthalpy at 298.15 K (Hartree): -401.948597
Free energy at 298.15 K (Hartree): -401.989572
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1806.49800956
Atomization energy at 298.15 K (kcal/mol): -1817.7272831151
Atomization enthalpy at 298.15 K (kcal/mol): -1827.803195128
Atomization free energy at 298.15 K (kcal/mol): -1683.971229729