Molecule SMILES: COCC1CN1
Rotational constants A, B, C (GHz): 11.96296, 1.78051, 1.69355
Dipole moment mu (Debye): 2.561
Isotropic polarizability alpha (Bohr^3): 54.33
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 746.2516
Zero-point vibrational energy (Hartree): 0.1312
Internal energy at 0 K (Hartree): -287.645651
Internal energy at 298.15 K (Hartree): -287.638806
Enthalpy at 298.15 K (Hartree): -287.637862
Free energy at 298.15 K (Hartree): -287.676543
Heat capacity at 298.15 K (cal/mol K): 23.382
Atomization energy at 0 K (kcal/mol): -1322.579383994
Atomization energy at 298.15 K (kcal/mol): -1331.614886085
Atomization enthalpy at 298.15 K (kcal/mol): -1339.91369261
Atomization free energy at 298.15 K (kcal/mol): -1226.468223027