Molecule SMILES: NC(=O)C1CC1OC=O
Rotational constants A, B, C (GHz): 2.36929, 1.33182, 0.99824
Dipole moment mu (Debye): 5.9481
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1183.7801
Zero-point vibrational energy (Hartree): 0.122572
Internal energy at 0 K (Hartree): -475.054975
Internal energy at 298.15 K (Hartree): -475.045775
Enthalpy at 298.15 K (Hartree): -475.044831
Free energy at 298.15 K (Hartree): -475.089978
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1594.8806394541
Atomization energy at 298.15 K (kcal/mol): -1603.327538103
Atomization enthalpy at 298.15 K (kcal/mol): -1612.217458106
Atomization free energy at 298.15 K (kcal/mol): -1486.826727199