Molecule SMILES: CC1(N)C=CCOC1=O
Rotational constants A, B, C (GHz): 2.29797, 1.76455, 1.28966
Dipole moment mu (Debye): 3.9812
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1037.4686
Zero-point vibrational energy (Hartree): 0.147651
Internal energy at 0 K (Hartree): -439.117635
Internal energy at 298.15 K (Hartree): -439.108882
Enthalpy at 298.15 K (Hartree): -439.107938
Free energy at 298.15 K (Hartree): -439.151112
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1770.5335862431
Atomization energy at 298.15 K (kcal/mol): -1781.038714412
Atomization enthalpy at 298.15 K (kcal/mol): -1791.114626425
Atomization free energy at 298.15 K (kcal/mol): -1648.407157154