Molecule SMILES: CC12CC(C1)N(C2)C=O
Rotational constants A, B, C (GHz): 3.52739, 1.19956, 1.0505
Dipole moment mu (Debye): 4.4629
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1200.7113
Zero-point vibrational energy (Hartree): 0.17224
Internal energy at 0 K (Hartree): -403.165814
Internal energy at 298.15 K (Hartree): -403.157637
Enthalpy at 298.15 K (Hartree): -403.156693
Free energy at 298.15 K (Hartree): -403.199354
Heat capacity at 298.15 K (cal/mol K): 31.689
Atomization energy at 0 K (kcal/mol): -1937.0995752031
Atomization energy at 298.15 K (kcal/mol): -1949.7438815531
Atomization enthalpy at 298.15 K (kcal/mol): -1961.005785576
Atomization free energy at 298.15 K (kcal/mol): -1801.8977410811