Molecule SMILES: CC12C3C4N1C2C34C=O
Rotational constants A, B, C (GHz): 4.12486, 1.22732, 1.16203
Dipole moment mu (Debye): 3.2551
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1087.7902
Zero-point vibrational energy (Hartree): 0.122608
Internal energy at 0 K (Hartree): -400.643215
Internal energy at 298.15 K (Hartree): -400.635587
Enthalpy at 298.15 K (Hartree): -400.634642
Free energy at 298.15 K (Hartree): -400.675407
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1609.84923914
Atomization energy at 298.15 K (kcal/mol): -1619.283836955
Atomization enthalpy at 298.15 K (kcal/mol): -1628.173129449
Atomization free energy at 298.15 K (kcal/mol): -1500.54344643