Molecule SMILES: NC12C(O)C1COC2=O
Rotational constants A, B, C (GHz): 2.08764, 1.87133, 1.47722
Dipole moment mu (Debye): 2.9598
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 958.3598
Zero-point vibrational energy (Hartree): 0.125096
Internal energy at 0 K (Hartree): -475.036831
Internal energy at 298.15 K (Hartree): -475.028753
Enthalpy at 298.15 K (Hartree): -475.027809
Free energy at 298.15 K (Hartree): -475.069154
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1583.4951161581
Atomization energy at 298.15 K (kcal/mol): -1592.6460799051
Atomization enthalpy at 298.15 K (kcal/mol): -1601.535999908
Atomization free energy at 298.15 K (kcal/mol): -1473.759479783