Molecule SMILES: O=CC1=CCN2CC2C1
Rotational constants A, B, C (GHz): 3.55609, 1.2081, 1.0034
Dipole moment mu (Debye): 2.2726
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1181.9412
Zero-point vibrational energy (Hartree): 0.148873
Internal energy at 0 K (Hartree): -401.94741
Internal energy at 298.15 K (Hartree): -401.939688
Enthalpy at 298.15 K (Hartree): -401.938744
Free energy at 298.15 K (Hartree): -401.979911
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1800.391719481
Atomization energy at 298.15 K (kcal/mol): -1811.5444369381
Atomization enthalpy at 298.15 K (kcal/mol): -1821.620348951
Atomization free energy at 298.15 K (kcal/mol): -1677.9088652801