Molecule SMILES: CC(C)C1CCN=CO1
Rotational constants A, B, C (GHz): 3.15266, 1.11311, 1.00196
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1308.8118
Zero-point vibrational energy (Hartree): 0.195043
Internal energy at 0 K (Hartree): -404.376356
Internal energy at 298.15 K (Hartree): -404.367083
Enthalpy at 298.15 K (Hartree): -404.366139
Free energy at 298.15 K (Hartree): -404.41043
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -2068.8739551671
Atomization energy at 298.15 K (kcal/mol): -2082.6076171411
Atomization enthalpy at 298.15 K (kcal/mol): -2095.055513174
Atomization free energy at 298.15 K (kcal/mol): -1920.6362490791