Molecule SMILES: O=CCC1=CCN2CC12
Rotational constants A, B, C (GHz): 3.69454, 1.01669, 0.90384
Dipole moment mu (Debye): 2.9331
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1305.19
Zero-point vibrational energy (Hartree): 0.147526
Internal energy at 0 K (Hartree): -401.935232
Internal energy at 298.15 K (Hartree): -401.927042
Enthalpy at 298.15 K (Hartree): -401.926098
Free energy at 298.15 K (Hartree): -401.969461
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1792.7499148791
Atomization energy at 298.15 K (kcal/mol): -1803.6089581241
Atomization enthalpy at 298.15 K (kcal/mol): -1813.684870137
Atomization free energy at 298.15 K (kcal/mol): -1671.3513962301