Molecule SMILES: N#CC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.27465, 1.39661, 1.33722
Dipole moment mu (Debye): 4.1885
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1020.9191
Zero-point vibrational energy (Hartree): 0.150316
Internal energy at 0 K (Hartree): -401.94553
Internal energy at 298.15 K (Hartree): -401.938285
Enthalpy at 298.15 K (Hartree): -401.93734
Free energy at 298.15 K (Hartree): -401.977204
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1799.2120025611
Atomization energy at 298.15 K (kcal/mol): -1810.6640418111
Atomization enthalpy at 298.15 K (kcal/mol): -1820.739326315
Atomization free energy at 298.15 K (kcal/mol): -1676.210198417