Molecule SMILES: CC1(CN1)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.67525, 1.01688, 0.85049
Dipole moment mu (Debye): 1.7788
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1345.1506
Zero-point vibrational energy (Hartree): 0.134554
Internal energy at 0 K (Hartree): -455.148632
Internal energy at 298.15 K (Hartree): -455.139433
Enthalpy at 298.15 K (Hartree): -455.138489
Free energy at 298.15 K (Hartree): -455.183527
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1641.3803113721
Atomization energy at 298.15 K (kcal/mol): -1650.716390274
Atomization enthalpy at 298.15 K (kcal/mol): -1660.199306282
Atomization free energy at 298.15 K (kcal/mol): -1526.521064012