Molecule SMILES: N#CC1CC2CC2O1
Rotational constants A, B, C (GHz): 3.83696, 1.7671, 1.73578
Dipole moment mu (Debye): 4.1609
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 812.5185
Zero-point vibrational energy (Hartree): 0.120475
Internal energy at 0 K (Hartree): -362.658592
Internal energy at 298.15 K (Hartree): -362.651978
Enthalpy at 298.15 K (Hartree): -362.651034
Free energy at 298.15 K (Hartree): -362.689431
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1523.346495981
Atomization energy at 298.15 K (kcal/mol): -1532.528207669
Atomization enthalpy at 298.15 K (kcal/mol): -1540.825759176
Atomization free energy at 298.15 K (kcal/mol): -1422.318801999