Molecule SMILES: CC1C2C3N1C(=O)C23O
Rotational constants A, B, C (GHz): 2.96896, 1.58773, 1.20248
Dipole moment mu (Debye): 3.1751
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1027.8786
Zero-point vibrational energy (Hartree): 0.123213
Internal energy at 0 K (Hartree): -437.831524
Internal energy at 298.15 K (Hartree): -437.823737
Enthalpy at 298.15 K (Hartree): -437.822793
Free energy at 298.15 K (Hartree): -437.863547
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1591.338978658
Atomization energy at 298.15 K (kcal/mol): -1600.673175033
Atomization enthalpy at 298.15 K (kcal/mol): -1609.563095036
Atomization free energy at 298.15 K (kcal/mol): -1481.671113255