Molecule SMILES: CN=C1C(=O)CCCO1
Rotational constants A, B, C (GHz): 2.45824, 1.51134, 0.97324
Dipole moment mu (Debye): 4.6343
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1209.4449
Zero-point vibrational energy (Hartree): 0.147255
Internal energy at 0 K (Hartree): -439.110306
Internal energy at 298.15 K (Hartree): -439.101432
Enthalpy at 298.15 K (Hartree): -439.100488
Free energy at 298.15 K (Hartree): -439.145226
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1765.934572782
Atomization energy at 298.15 K (kcal/mol): -1776.363772362
Atomization enthalpy at 298.15 K (kcal/mol): -1786.439684375
Atomization free energy at 298.15 K (kcal/mol): -1644.71363918