Molecule SMILES: CC12CCN1C2C(N)=O
Rotational constants A, B, C (GHz): 2.77311, 1.31493, 1.236
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1125.4907
Zero-point vibrational energy (Hartree): 0.15893
Internal energy at 0 K (Hartree): -419.19883
Internal energy at 298.15 K (Hartree): -419.189704
Enthalpy at 298.15 K (Hartree): -419.18876
Free energy at 298.15 K (Hartree): -419.232927
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1809.213241003
Atomization energy at 298.15 K (kcal/mol): -1820.3728610591
Atomization enthalpy at 298.15 K (kcal/mol): -1831.041769077
Atomization free energy at 298.15 K (kcal/mol): -1680.7383033611