Molecule SMILES: CC12CC3N(CC13O)C2
Rotational constants A, B, C (GHz): 2.23938, 2.04274, 1.62425
Dipole moment mu (Debye): 2.2112
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 951.426
Zero-point vibrational energy (Hartree): 0.171874
Internal energy at 0 K (Hartree): -403.093202
Internal energy at 298.15 K (Hartree): -403.08539
Enthalpy at 298.15 K (Hartree): -403.084446
Free energy at 298.15 K (Hartree): -403.124807
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1891.5348916951
Atomization energy at 298.15 K (kcal/mol): -1904.4082388301
Atomization enthalpy at 298.15 K (kcal/mol): -1915.670142853
Atomization free energy at 298.15 K (kcal/mol): -1755.118827658