Molecule SMILES: CC1C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.5789, 2.19715, 1.72161
Dipole moment mu (Debye): 3.6555
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 827.8574
Zero-point vibrational energy (Hartree): 0.117971
Internal energy at 0 K (Hartree): -399.784285
Internal energy at 298.15 K (Hartree): -399.77661
Enthalpy at 298.15 K (Hartree): -399.775666
Free energy at 298.15 K (Hartree): -399.815942
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1465.544131955
Atomization energy at 298.15 K (kcal/mol): -1474.059429085
Atomization enthalpy at 298.15 K (kcal/mol): -1482.356980592
Atomization free energy at 298.15 K (kcal/mol): -1364.773716663