Molecule SMILES: NC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.7518, 2.6939, 1.63793
Dipole moment mu (Debye): 3.2579
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 789.426
Zero-point vibrational energy (Hartree): 0.120722
Internal energy at 0 K (Hartree): -399.825259
Internal energy at 298.15 K (Hartree): -399.818343
Enthalpy at 298.15 K (Hartree): -399.817399
Free energy at 298.15 K (Hartree): -399.856146
Heat capacity at 298.15 K (cal/mol K): 26.347
Atomization energy at 0 K (kcal/mol): -1491.255685721
Atomization energy at 298.15 K (kcal/mol): -1500.2472621821
Atomization enthalpy at 298.15 K (kcal/mol): -1508.544813689
Atomization free energy at 298.15 K (kcal/mol): -1390.002088499