Molecule SMILES: O=C1NC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.54742, 1.84232, 1.27402
Dipole moment mu (Debye): 3.527
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1010.3201
Zero-point vibrational energy (Hartree): 0.149683
Internal energy at 0 K (Hartree): -401.97021
Internal energy at 298.15 K (Hartree): -401.962762
Enthalpy at 298.15 K (Hartree): -401.961818
Free energy at 298.15 K (Hartree): -402.001953
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1814.698924681
Atomization energy at 298.15 K (kcal/mol): -1826.023579604
Atomization enthalpy at 298.15 K (kcal/mol): -1836.099491617
Atomization free energy at 298.15 K (kcal/mol): -1691.740418658