Molecule SMILES: COCCC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.12354, 0.60747, 0.5823
Dipole moment mu (Debye): 1.7901
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1928.9569
Zero-point vibrational energy (Hartree): 0.169246
Internal energy at 0 K (Hartree): -440.265168
Internal energy at 298.15 K (Hartree): -440.255058
Enthalpy at 298.15 K (Hartree): -440.254114
Free energy at 298.15 K (Hartree): -440.301771
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1862.7692516261
Atomization energy at 298.15 K (kcal/mol): -1874.19995557
Atomization enthalpy at 298.15 K (kcal/mol): -1885.461859593
Atomization free energy at 298.15 K (kcal/mol): -1729.233453899