Molecule SMILES: CC12CNC(=O)C1(C)O2
Rotational constants A, B, C (GHz): 2.55206, 1.71743, 1.20207
Dipole moment mu (Debye): 4.0429
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1058.186
Zero-point vibrational energy (Hartree): 0.146726
Internal energy at 0 K (Hartree): -439.124984
Internal energy at 298.15 K (Hartree): -439.116149
Enthalpy at 298.15 K (Hartree): -439.115205
Free energy at 298.15 K (Hartree): -439.158087
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1775.145149884
Atomization energy at 298.15 K (kcal/mol): -1785.598822315
Atomization enthalpy at 298.15 K (kcal/mol): -1795.674734328
Atomization free energy at 298.15 K (kcal/mol): -1652.784032429