Molecule SMILES: CC12C3N1C1CC3(O)C21
Rotational constants A, B, C (GHz): 3.09232, 1.72801, 1.40711
Dipole moment mu (Debye): 2.2798
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 968.084
Zero-point vibrational energy (Hartree): 0.147755
Internal energy at 0 K (Hartree): -401.865757
Internal energy at 298.15 K (Hartree): -401.858424
Enthalpy at 298.15 K (Hartree): -401.85748
Free energy at 298.15 K (Hartree): -401.896946
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1749.153727104
Atomization energy at 298.15 K (kcal/mol): -1760.5505455621
Atomization enthalpy at 298.15 K (kcal/mol): -1770.626457575
Atomization free energy at 298.15 K (kcal/mol): -1625.8475810951