Molecule SMILES: CC12CCC1NC(=O)N2
Rotational constants A, B, C (GHz): 2.86278, 1.49852, 1.21867
Dipole moment mu (Debye): 4.0368
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1075.7237
Zero-point vibrational energy (Hartree): 0.161055
Internal energy at 0 K (Hartree): -419.257824
Internal energy at 298.15 K (Hartree): -419.249645
Enthalpy at 298.15 K (Hartree): -419.2487
Free energy at 298.15 K (Hartree): -419.290274
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1846.2325069491
Atomization energy at 298.15 K (kcal/mol): -1857.9863780281
Atomization enthalpy at 298.15 K (kcal/mol): -1868.654658537
Atomization free energy at 298.15 K (kcal/mol): -1716.7240619841