Molecule SMILES: OCC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 5.40442, 1.36045, 1.2551
Dipole moment mu (Debye): 4.2378
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 954.6412
Zero-point vibrational energy (Hartree): 0.118911
Internal energy at 0 K (Hartree): -399.783038
Internal energy at 298.15 K (Hartree): -399.775663
Enthalpy at 298.15 K (Hartree): -399.774719
Free energy at 298.15 K (Hartree): -399.814789
Heat capacity at 298.15 K (cal/mol K): 27.57
Atomization energy at 0 K (kcal/mol): -1464.7616282321
Atomization energy at 298.15 K (kcal/mol): -1473.465178062
Atomization enthalpy at 298.15 K (kcal/mol): -1481.762729569
Atomization free energy at 298.15 K (kcal/mol): -1364.0501987861