Molecule SMILES: N=COCCC1CCO1
Rotational constants A, B, C (GHz): 6.28407, 0.57777, 0.55441
Dipole moment mu (Debye): 3.3096
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1982.5064
Zero-point vibrational energy (Hartree): 0.170132
Internal energy at 0 K (Hartree): -440.260024
Internal energy at 298.15 K (Hartree): -440.250216
Enthalpy at 298.15 K (Hartree): -440.249272
Free energy at 298.15 K (Hartree): -440.29734
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1859.54134533
Atomization energy at 298.15 K (kcal/mol): -1871.1615569921
Atomization enthalpy at 298.15 K (kcal/mol): -1882.423461015
Atomization free energy at 298.15 K (kcal/mol): -1726.4529615201