Molecule SMILES: CC1CN=C(C)O1
Rotational constants A, B, C (GHz): 5.28499, 2.17852, 1.72009
Dipole moment mu (Debye): 1.4516
Isotropic polarizability alpha (Bohr^3): 61.55
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 767.864
Zero-point vibrational energy (Hartree): 0.137068
Internal energy at 0 K (Hartree): -325.812267
Internal energy at 298.15 K (Hartree): -325.805047
Enthalpy at 298.15 K (Hartree): -325.804103
Free energy at 298.15 K (Hartree): -325.843756
Heat capacity at 298.15 K (cal/mol K): 25.848
Atomization energy at 0 K (kcal/mol): -1523.28437259
Atomization energy at 298.15 K (kcal/mol): -1532.973739059
Atomization enthalpy at 298.15 K (kcal/mol): -1541.86491408
Atomization free energy at 298.15 K (kcal/mol): -1418.420716091