Molecule SMILES: CC1(CCO)CN=CO1
Rotational constants A, B, C (GHz): 3.12434, 0.98973, 0.93487
Dipole moment mu (Debye): 2.5648
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1343.811
Zero-point vibrational energy (Hartree): 0.170396
Internal energy at 0 K (Hartree): -440.300034
Internal energy at 298.15 K (Hartree): -440.290558
Enthalpy at 298.15 K (Hartree): -440.289613
Free energy at 298.15 K (Hartree): -440.335042
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1884.6479804201
Atomization energy at 298.15 K (kcal/mol): -1896.47652507
Atomization enthalpy at 298.15 K (kcal/mol): -1907.737801584
Atomization free energy at 298.15 K (kcal/mol): -1750.111305838