Molecule SMILES: CN=COCC1CCC1
Rotational constants A, B, C (GHz): 6.79983, 0.56339, 0.53923
Dipole moment mu (Debye): 2.7719
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 2112.8153
Zero-point vibrational energy (Hartree): 0.193087
Internal energy at 0 K (Hartree): -404.332982
Internal energy at 298.15 K (Hartree): -404.32286
Enthalpy at 298.15 K (Hartree): -404.321916
Free energy at 298.15 K (Hartree): -404.369943
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -2041.656379801
Atomization energy at 298.15 K (kcal/mol): -2054.857286634
Atomization enthalpy at 298.15 K (kcal/mol): -2067.305182667
Atomization free energy at 298.15 K (kcal/mol): -1895.230292196