Molecule SMILES: N#CC1CC2COCC12
Rotational constants A, B, C (GHz): 2.95488, 1.4348, 1.21074
Dipole moment mu (Debye): 4.9606
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1062.2645
Zero-point vibrational energy (Hartree): 0.150319
Internal energy at 0 K (Hartree): -401.958732
Internal energy at 298.15 K (Hartree): -401.951224
Enthalpy at 298.15 K (Hartree): -401.95028
Free energy at 298.15 K (Hartree): -401.991272
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1807.496376379
Atomization energy at 298.15 K (kcal/mol): -1818.7833807621
Atomization enthalpy at 298.15 K (kcal/mol): -1828.859292775
Atomization free energy at 298.15 K (kcal/mol): -1685.037995029