Molecule SMILES: C1CC2C3C4C(O1)C2N34
Rotational constants A, B, C (GHz): 3.13484, 2.02629, 1.63958
Dipole moment mu (Debye): 1.8452
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 861.077
Zero-point vibrational energy (Hartree): 0.152046
Internal energy at 0 K (Hartree): -401.897232
Internal energy at 298.15 K (Hartree): -401.891238
Enthalpy at 298.15 K (Hartree): -401.890294
Free energy at 298.15 K (Hartree): -401.927251
Heat capacity at 298.15 K (cal/mol K): 25.725
Atomization energy at 0 K (kcal/mol): -1768.904572879
Atomization energy at 298.15 K (kcal/mol): -1781.1416258881
Atomization enthalpy at 298.15 K (kcal/mol): -1791.217537901
Atomization free energy at 298.15 K (kcal/mol): -1644.8642413401