Molecule SMILES: O=C1C2(CN2)CC11CO1
Rotational constants A, B, C (GHz): 3.41633, 1.28225, 1.07756
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1117.8916
Zero-point vibrational energy (Hartree): 0.12346
Internal energy at 0 K (Hartree): -437.833722
Internal energy at 298.15 K (Hartree): -437.82578
Enthalpy at 298.15 K (Hartree): -437.824835
Free energy at 298.15 K (Hartree): -437.866618
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1592.7182434401
Atomization energy at 298.15 K (kcal/mol): -1601.95517592
Atomization enthalpy at 298.15 K (kcal/mol): -1610.844468414
Atomization free energy at 298.15 K (kcal/mol): -1483.5981933941