Molecule SMILES: COCCn1nnnn1
Rotational constants A, B, C (GHz): 6.10925, 0.72201, 0.70233
Dipole moment mu (Debye): 4.8003
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1585.3322
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -467.317175
Internal energy at 298.15 K (Hartree): -467.30848
Enthalpy at 298.15 K (Hartree): -467.307536
Free energy at 298.15 K (Hartree): -467.352893
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1437.663279576
Atomization energy at 298.15 K (kcal/mol): -1446.425815252
Atomization enthalpy at 298.15 K (kcal/mol): -1455.3157352551
Atomization free energy at 298.15 K (kcal/mol): -1329.3376559241