Molecule SMILES: O=C1C2CC(N2)C11CO1
Rotational constants A, B, C (GHz): 2.64779, 1.86055, 1.42617
Dipole moment mu (Debye): 2.871
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 929.4416
Zero-point vibrational energy (Hartree): 0.125918
Internal energy at 0 K (Hartree): -437.842488
Internal energy at 298.15 K (Hartree): -437.835573
Enthalpy at 298.15 K (Hartree): -437.834629
Free energy at 298.15 K (Hartree): -437.873824
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1598.218987334
Atomization energy at 298.15 K (kcal/mol): -1608.1003715571
Atomization enthalpy at 298.15 K (kcal/mol): -1616.99029156
Atomization free energy at 298.15 K (kcal/mol): -1488.1200232481