Molecule SMILES: CC1COC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.4412, 1.61758, 1.19422
Dipole moment mu (Debye): 3.6464
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1049.5559
Zero-point vibrational energy (Hartree): 0.124719
Internal energy at 0 K (Hartree): -475.080798
Internal energy at 298.15 K (Hartree): -475.072687
Enthalpy at 298.15 K (Hartree): -475.071743
Free energy at 298.15 K (Hartree): -475.113986
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1611.0848043611
Atomization energy at 298.15 K (kcal/mol): -1620.215060311
Atomization enthalpy at 298.15 K (kcal/mol): -1629.104980314
Atomization free energy at 298.15 K (kcal/mol): -1501.891963271