Molecule SMILES: CCN=C1C2(CC2)CO1
Rotational constants A, B, C (GHz): 3.2053, 1.00621, 0.8539
Dipole moment mu (Debye): 2.1867
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1441.9503
Zero-point vibrational energy (Hartree): 0.170353
Internal energy at 0 K (Hartree): -403.133084
Internal energy at 298.15 K (Hartree): -403.123859
Enthalpy at 298.15 K (Hartree): -403.122915
Free energy at 298.15 K (Hartree): -403.168192
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1916.561205633
Atomization energy at 298.15 K (kcal/mol): -1928.547882551
Atomization enthalpy at 298.15 K (kcal/mol): -1939.809786574
Atomization free energy at 298.15 K (kcal/mol): -1782.343305623