Molecule SMILES: CN=C1C2(CC2)CO1
Rotational constants A, B, C (GHz): 3.8032, 1.6137, 1.26482
Dipole moment mu (Debye): 2.1537
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 998.0894
Zero-point vibrational energy (Hartree): 0.141802
Internal energy at 0 K (Hartree): -363.842125
Internal energy at 298.15 K (Hartree): -363.834092
Enthalpy at 298.15 K (Hartree): -363.833148
Free energy at 298.15 K (Hartree): -363.874985
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1638.172485364
Atomization energy at 298.15 K (kcal/mol): -1648.240867269
Atomization enthalpy at 298.15 K (kcal/mol): -1657.724410786
Atomization free energy at 298.15 K (kcal/mol): -1525.042025299