Molecule SMILES: CCN=C1CC(C)CO1
Rotational constants A, B, C (GHz): 5.33397, 0.76248, 0.6912
Dipole moment mu (Debye): 2.9686
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1720.8821
Zero-point vibrational energy (Hartree): 0.193995
Internal energy at 0 K (Hartree): -404.381135
Internal energy at 298.15 K (Hartree): -404.371362
Enthalpy at 298.15 K (Hartree): -404.370418
Free energy at 298.15 K (Hartree): -404.416871
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -2071.872820678
Atomization energy at 298.15 K (kcal/mol): -2085.292728152
Atomization enthalpy at 298.15 K (kcal/mol): -2097.740624185
Atomization free energy at 298.15 K (kcal/mol): -1924.6780345481