Molecule SMILES: CCC12CN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.52604, 1.22157, 1.14447
Dipole moment mu (Debye): 4.6262
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1140.0899
Zero-point vibrational energy (Hartree): 0.147541
Internal energy at 0 K (Hartree): -401.904872
Internal energy at 298.15 K (Hartree): -401.896927
Enthalpy at 298.15 K (Hartree): -401.895982
Free energy at 298.15 K (Hartree): -401.937605
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1773.698741639
Atomization energy at 298.15 K (kcal/mol): -1784.7115245891
Atomization enthalpy at 298.15 K (kcal/mol): -1794.786809093
Atomization free energy at 298.15 K (kcal/mol): -1651.3614695261