Molecule SMILES: COCC1C(O)C1C#N
Rotational constants A, B, C (GHz): 2.25222, 1.17008, 0.9424
Dipole moment mu (Debye): 3.4514
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1314.4814
Zero-point vibrational energy (Hartree): 0.145686
Internal energy at 0 K (Hartree): -439.064923
Internal energy at 298.15 K (Hartree): -439.055051
Enthalpy at 298.15 K (Hartree): -439.054107
Free energy at 298.15 K (Hartree): -439.100753
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1737.4563318351
Atomization energy at 298.15 K (kcal/mol): -1747.259277433
Atomization enthalpy at 298.15 K (kcal/mol): -1757.335189446
Atomization free energy at 298.15 K (kcal/mol): -1616.806431423