Molecule SMILES: CCC12NC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.13344, 1.59867, 1.12309
Dipole moment mu (Debye): 1.9469
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1176.1611
Zero-point vibrational energy (Hartree): 0.17022
Internal energy at 0 K (Hartree): -403.107555
Internal energy at 298.15 K (Hartree): -403.098439
Enthalpy at 298.15 K (Hartree): -403.097494
Free energy at 298.15 K (Hartree): -403.141388
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1900.541528372
Atomization energy at 298.15 K (kcal/mol): -1912.596603771
Atomization enthalpy at 298.15 K (kcal/mol): -1923.857880285
Atomization free energy at 298.15 K (kcal/mol): -1765.523554387