Molecule SMILES: CC1CCC(OC=N)O1
Rotational constants A, B, C (GHz): 2.67657, 1.15815, 0.96581
Dipole moment mu (Debye): 2.8991
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1305.2111
Zero-point vibrational energy (Hartree): 0.171089
Internal energy at 0 K (Hartree): -440.305995
Internal energy at 298.15 K (Hartree): -440.29686
Enthalpy at 298.15 K (Hartree): -440.295915
Free energy at 298.15 K (Hartree): -440.340944
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1888.3885615691
Atomization energy at 298.15 K (kcal/mol): -1900.431086788
Atomization enthalpy at 298.15 K (kcal/mol): -1911.692363302
Atomization free energy at 298.15 K (kcal/mol): -1753.814863956