Molecule SMILES: CC12CCC1(N2)C(N)=O
Rotational constants A, B, C (GHz): 2.51291, 1.47007, 1.179
Dipole moment mu (Debye): 3.0147
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1121.4094
Zero-point vibrational energy (Hartree): 0.159466
Internal energy at 0 K (Hartree): -419.217174
Internal energy at 298.15 K (Hartree): -419.208225
Enthalpy at 298.15 K (Hartree): -419.207281
Free energy at 298.15 K (Hartree): -419.250637
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1820.7242660991
Atomization energy at 298.15 K (kcal/mol): -1831.9949552481
Atomization enthalpy at 298.15 K (kcal/mol): -1842.6638632661
Atomization free energy at 298.15 K (kcal/mol): -1691.851487751