Molecule SMILES: CN=C1CCCC(=O)O1
Rotational constants A, B, C (GHz): 2.56934, 1.38594, 0.94058
Dipole moment mu (Debye): 2.9795
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1241.7452
Zero-point vibrational energy (Hartree): 0.14778
Internal energy at 0 K (Hartree): -439.142408
Internal energy at 298.15 K (Hartree): -439.133672
Enthalpy at 298.15 K (Hartree): -439.132728
Free energy at 298.15 K (Hartree): -439.1768
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1786.0788667
Atomization energy at 298.15 K (kcal/mol): -1796.5946625221
Atomization enthalpy at 298.15 K (kcal/mol): -1806.670574535
Atomization free energy at 298.15 K (kcal/mol): -1664.5266083461