Molecule SMILES: NC1=CC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.4892, 1.66922, 1.08421
Dipole moment mu (Debye): 5.5132
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1089.3951
Zero-point vibrational energy (Hartree): 0.138783
Internal energy at 0 K (Hartree): -418.047825
Internal energy at 298.15 K (Hartree): -418.040121
Enthalpy at 298.15 K (Hartree): -418.039177
Free energy at 298.15 K (Hartree): -418.079795
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1714.798864372
Atomization energy at 298.15 K (kcal/mol): -1725.073696738
Atomization enthalpy at 298.15 K (kcal/mol): -1734.556612746
Atomization free energy at 298.15 K (kcal/mol): -1598.360176859