Molecule SMILES: CCC1OC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.11985, 1.50118, 0.9272
Dipole moment mu (Debye): 6.7471
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1255.2032
Zero-point vibrational energy (Hartree): 0.147853
Internal energy at 0 K (Hartree): -439.151246
Internal energy at 298.15 K (Hartree): -439.14236
Enthalpy at 298.15 K (Hartree): -439.141416
Free energy at 298.15 K (Hartree): -439.184838
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1791.6247912421
Atomization energy at 298.15 K (kcal/mol): -1802.046460714
Atomization enthalpy at 298.15 K (kcal/mol): -1812.122372727
Atomization free energy at 298.15 K (kcal/mol): -1669.570525688