Molecule SMILES: NC(=O)C1C2CC3C2N13
Rotational constants A, B, C (GHz): 3.40308, 1.47198, 1.32546
Dipole moment mu (Debye): 2.6182
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 989.8856
Zero-point vibrational energy (Hartree): 0.137397
Internal energy at 0 K (Hartree): -417.970712
Internal energy at 298.15 K (Hartree): -417.963139
Enthalpy at 298.15 K (Hartree): -417.962195
Free energy at 298.15 K (Hartree): -418.003315
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1666.409762855
Atomization energy at 298.15 K (kcal/mol): -1676.7667989
Atomization enthalpy at 298.15 K (kcal/mol): -1686.249714908
Atomization free energy at 298.15 K (kcal/mol): -1550.368288539