Molecule SMILES: CC1(CN=CO1)C
Rotational constants A, B, C (GHz): 4.3186, 2.40191, 2.35399
Dipole moment mu (Debye): 1.9532
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 675.5047
Zero-point vibrational energy (Hartree): 0.136875
Internal energy at 0 K (Hartree): -325.805017
Internal energy at 298.15 K (Hartree): -325.798027
Enthalpy at 298.15 K (Hartree): -325.797083
Free energy at 298.15 K (Hartree): -325.835879
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1518.7349323401
Atomization energy at 298.15 K (kcal/mol): -1528.568625879
Atomization enthalpy at 298.15 K (kcal/mol): -1537.4598009
Atomization free energy at 298.15 K (kcal/mol): -1413.477827698