Molecule SMILES: CCC1CN=C(CC)O1
Rotational constants A, B, C (GHz): 2.76379, 1.05697, 0.83864
Dipole moment mu (Debye): 1.4752
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1481.411
Zero-point vibrational energy (Hartree): 0.1942
Internal energy at 0 K (Hartree): -404.388889
Internal energy at 298.15 K (Hartree): -404.379037
Enthalpy at 298.15 K (Hartree): -404.378093
Free energy at 298.15 K (Hartree): -404.424618
Heat capacity at 298.15 K (cal/mol K): 35.513
Atomization energy at 0 K (kcal/mol): -2076.738525464
Atomization energy at 298.15 K (kcal/mol): -2090.108859727
Atomization enthalpy at 298.15 K (kcal/mol): -2102.55675576
Atomization free energy at 298.15 K (kcal/mol): -1929.539346771