Molecule SMILES: CN=C1CC2(O1)CCC2
Rotational constants A, B, C (GHz): 4.93244, 0.91634, 0.89049
Dipole moment mu (Debye): 2.4182
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1403.4213
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -403.141979
Internal energy at 298.15 K (Hartree): -403.133098
Enthalpy at 298.15 K (Hartree): -403.132154
Free energy at 298.15 K (Hartree): -403.176141
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1922.142898188
Atomization energy at 298.15 K (kcal/mol): -1934.3454382021
Atomization enthalpy at 298.15 K (kcal/mol): -1945.607342225
Atomization free energy at 298.15 K (kcal/mol): -1787.331374664