Molecule SMILES: OCC1C2CC=CCN12
Rotational constants A, B, C (GHz): 2.556, 1.34642, 1.24573
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1127.2435
Zero-point vibrational energy (Hartree): 0.172287
Internal energy at 0 K (Hartree): -403.117935
Internal energy at 298.15 K (Hartree): -403.109465
Enthalpy at 298.15 K (Hartree): -403.108521
Free energy at 298.15 K (Hartree): -403.151147
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1907.0550717921
Atomization energy at 298.15 K (kcal/mol): -1919.515518005
Atomization enthalpy at 298.15 K (kcal/mol): -1930.777422028
Atomization free energy at 298.15 K (kcal/mol): -1771.647414718