Molecule SMILES: O=CC1=CNCC2CC12
Rotational constants A, B, C (GHz): 3.08367, 1.35138, 1.03325
Dipole moment mu (Debye): 5.6772
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1152.896
Zero-point vibrational energy (Hartree): 0.150131
Internal energy at 0 K (Hartree): -401.969593
Internal energy at 298.15 K (Hartree): -401.961823
Enthalpy at 298.15 K (Hartree): -401.960879
Free energy at 298.15 K (Hartree): -402.001925
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1814.311751628
Atomization energy at 298.15 K (kcal/mol): -1825.434348653
Atomization enthalpy at 298.15 K (kcal/mol): -1835.510260666
Atomization free energy at 298.15 K (kcal/mol): -1691.7228484061