Molecule SMILES: CC12CN1C(=O)C2(C)O
Rotational constants A, B, C (GHz): 2.1187, 1.77583, 1.40539
Dipole moment mu (Debye): 3.4278
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1024.8577
Zero-point vibrational energy (Hartree): 0.144829
Internal energy at 0 K (Hartree): -439.070576
Internal energy at 298.15 K (Hartree): -439.061259
Enthalpy at 298.15 K (Hartree): -439.060314
Free energy at 298.15 K (Hartree): -439.10407
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1741.0036402121
Atomization energy at 298.15 K (kcal/mol): -1751.154853305
Atomization enthalpy at 298.15 K (kcal/mol): -1761.230137809
Atomization free energy at 298.15 K (kcal/mol): -1618.887878776