Molecule SMILES: CCN=C1CC(C)O1
Rotational constants A, B, C (GHz): 5.26009, 1.0344, 0.97112
Dipole moment mu (Debye): 2.3733
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1293.3985
Zero-point vibrational energy (Hartree): 0.164435
Internal energy at 0 K (Hartree): -365.072124
Internal energy at 298.15 K (Hartree): -365.063291
Enthalpy at 298.15 K (Hartree): -365.062347
Free energy at 298.15 K (Hartree): -365.106519
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1782.156307941
Atomization energy at 298.15 K (kcal/mol): -1793.499788134
Atomization enthalpy at 298.15 K (kcal/mol): -1804.169323661
Atomization free energy at 298.15 K (kcal/mol): -1656.618112419