Molecule SMILES: CC12OC3C(NC13)C=C2
Rotational constants A, B, C (GHz): 2.94272, 1.88282, 1.6808
Dipole moment mu (Debye): 1.4969
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 893.9156
Zero-point vibrational energy (Hartree): 0.14949
Internal energy at 0 K (Hartree): -401.903157
Internal energy at 298.15 K (Hartree): -401.896383
Enthalpy at 298.15 K (Hartree): -401.895439
Free energy at 298.15 K (Hartree): -401.933739
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1772.6225637041
Atomization energy at 298.15 K (kcal/mol): -1784.370159693
Atomization enthalpy at 298.15 K (kcal/mol): -1794.446071706
Atomization free energy at 298.15 K (kcal/mol): -1648.935519732