Molecule SMILES: CN=C1C2(CC2)CCO1
Rotational constants A, B, C (GHz): 2.33347, 1.60305, 1.0583
Dipole moment mu (Debye): 2.5519
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1190.5094
Zero-point vibrational energy (Hartree): 0.171589
Internal energy at 0 K (Hartree): -403.158895
Internal energy at 298.15 K (Hartree): -403.15003
Enthalpy at 298.15 K (Hartree): -403.149086
Free energy at 298.15 K (Hartree): -403.193112
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1932.757840432
Atomization energy at 298.15 K (kcal/mol): -1944.97042059
Atomization enthalpy at 298.15 K (kcal/mol): -1956.232324613
Atomization free energy at 298.15 K (kcal/mol): -1797.980829903