Molecule SMILES: CC12C3NC1C(=O)C23O
Rotational constants A, B, C (GHz): 2.11499, 1.85411, 1.51294
Dipole moment mu (Debye): 3.1179
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 961.0516
Zero-point vibrational energy (Hartree): 0.123534
Internal energy at 0 K (Hartree): -437.829081
Internal energy at 298.15 K (Hartree): -437.820999
Enthalpy at 298.15 K (Hartree): -437.820054
Free energy at 298.15 K (Hartree): -437.861482
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1589.805974171
Atomization energy at 298.15 K (kcal/mol): -1598.955055391
Atomization enthalpy at 298.15 K (kcal/mol): -1607.844347885
Atomization free energy at 298.15 K (kcal/mol): -1480.3753071701