Molecule SMILES: CC1C2CC(N12)C(C)=O
Rotational constants A, B, C (GHz): 3.30136, 1.13138, 0.9996
Dipole moment mu (Debye): 2.824
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1269.1449
Zero-point vibrational energy (Hartree): 0.169371
Internal energy at 0 K (Hartree): -403.125076
Internal energy at 298.15 K (Hartree): -403.115853
Enthalpy at 298.15 K (Hartree): -403.114908
Free energy at 298.15 K (Hartree): -403.159689
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1911.536113561
Atomization energy at 298.15 K (kcal/mol): -1923.5240454971
Atomization enthalpy at 298.15 K (kcal/mol): -1934.785322011
Atomization free energy at 298.15 K (kcal/mol): -1777.0075965961