Molecule SMILES: CC12CC1C(C2)C(N)=O
Rotational constants A, B, C (GHz): 3.2966, 1.13521, 0.9905
Dipole moment mu (Debye): 3.0929
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1267.1743
Zero-point vibrational energy (Hartree): 0.170524
Internal energy at 0 K (Hartree): -403.162975
Internal energy at 298.15 K (Hartree): -403.153644
Enthalpy at 298.15 K (Hartree): -403.1527
Free energy at 298.15 K (Hartree): -403.197829
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1935.3180771521
Atomization energy at 298.15 K (kcal/mol): -1947.2382381161
Atomization enthalpy at 298.15 K (kcal/mol): -1958.500142139
Atomization free energy at 298.15 K (kcal/mol): -1800.9407898561