Molecule SMILES: CC12CC(O)C1N2
Rotational constants A, B, C (GHz): 5.99311, 2.09496, 1.84293
Dipole moment mu (Debye): 2.6597
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 728.2412
Zero-point vibrational energy (Hartree): 0.136955
Internal energy at 0 K (Hartree): -325.736331
Internal energy at 298.15 K (Hartree): -325.729427
Enthalpy at 298.15 K (Hartree): -325.728483
Free energy at 298.15 K (Hartree): -325.766735
Heat capacity at 298.15 K (cal/mol K): 26.283
Atomization energy at 0 K (kcal/mol): -1475.633849166
Atomization energy at 298.15 K (kcal/mol): -1485.521508479
Atomization enthalpy at 298.15 K (kcal/mol): -1494.4126835
Atomization free energy at 298.15 K (kcal/mol): -1370.089345402