Molecule SMILES: O=CN1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.97392, 1.00858, 0.88207
Dipole moment mu (Debye): 2.7242
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.1173
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1248.6203
Zero-point vibrational energy (Hartree): 0.098217
Internal energy at 0 K (Hartree): -473.82256
Internal energy at 298.15 K (Hartree): -473.813914
Enthalpy at 298.15 K (Hartree): -473.81297
Free energy at 298.15 K (Hartree): -473.857092
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1449.3807551331
Atomization energy at 298.15 K (kcal/mol): -1456.3981882801
Atomization enthalpy at 298.15 K (kcal/mol): -1464.102116273
Atomization free energy at 298.15 K (kcal/mol): -1354.402247911