Molecule SMILES: O=COCC1CN1
Rotational constants A, B, C (GHz): 10.35111, 1.17363, 1.12739
Dipole moment mu (Debye): 4.49
Isotropic polarizability alpha (Bohr^3): 56.09
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1003.5229
Zero-point vibrational energy (Hartree): 0.113143
Internal energy at 0 K (Hartree): -361.698635
Internal energy at 298.15 K (Hartree): -361.691457
Enthalpy at 298.15 K (Hartree): -361.690513
Free energy at 298.15 K (Hartree): -361.731108
Heat capacity at 298.15 K (cal/mol K): 24.221
Atomization energy at 0 K (kcal/mol): -1315.6460370531
Atomization energy at 298.15 K (kcal/mol): -1323.584025903
Atomization enthalpy at 298.15 K (kcal/mol): -1331.289208914
Atomization free energy at 298.15 K (kcal/mol): -1224.51478751