Molecule SMILES: OC1C2N3CC1C23C=O
Rotational constants A, B, C (GHz): 3.68495, 1.24116, 1.17277
Dipole moment mu (Debye): 2.82
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1068.5324
Zero-point vibrational energy (Hartree): 0.124156
Internal energy at 0 K (Hartree): -437.822014
Internal energy at 298.15 K (Hartree): -437.814423
Enthalpy at 298.15 K (Hartree): -437.813479
Free energy at 298.15 K (Hartree): -437.854268
Heat capacity at 298.15 K (cal/mol K): 28.734
Atomization energy at 0 K (kcal/mol): -1585.3713680681
Atomization energy at 298.15 K (kcal/mol): -1594.828556207
Atomization enthalpy at 298.15 K (kcal/mol): -1603.71847621
Atomization free energy at 298.15 K (kcal/mol): -1475.848457244