Molecule SMILES: CN=C1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.99541, 0.82251, 0.74548
Dipole moment mu (Debye): 2.5486
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1569.2259
Zero-point vibrational energy (Hartree): 0.170381
Internal energy at 0 K (Hartree): -403.134516
Internal energy at 298.15 K (Hartree): -403.125294
Enthalpy at 298.15 K (Hartree): -403.12435
Free energy at 298.15 K (Hartree): -403.169524
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1917.459798521
Atomization energy at 298.15 K (kcal/mol): -1929.448357966
Atomization enthalpy at 298.15 K (kcal/mol): -1940.710261989
Atomization free energy at 298.15 K (kcal/mol): -1783.179147611