Molecule SMILES: CC1(CN=CO1)C1CC1
Rotational constants A, B, C (GHz): 2.68405, 1.4623, 1.27716
Dipole moment mu (Debye): 1.8667
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1092.8604
Zero-point vibrational energy (Hartree): 0.171551
Internal energy at 0 K (Hartree): -403.157367
Internal energy at 298.15 K (Hartree): -403.148888
Enthalpy at 298.15 K (Hartree): -403.147943
Free energy at 298.15 K (Hartree): -403.190686
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1931.79900668
Atomization energy at 298.15 K (kcal/mol): -1944.253805312
Atomization enthalpy at 298.15 K (kcal/mol): -1955.515081826
Atomization free energy at 298.15 K (kcal/mol): -1796.4584930691