Molecule SMILES: COCCCNC=O
Rotational constants A, B, C (GHz): 7.31079, 0.63571, 0.61634
Dipole moment mu (Debye): 3.3912
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1797.0223
Zero-point vibrational energy (Hartree): 0.164146
Internal energy at 0 K (Hartree): -402.213643
Internal energy at 298.15 K (Hartree): -402.203812
Enthalpy at 298.15 K (Hartree): -402.202868
Free energy at 298.15 K (Hartree): -402.250212
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1734.2849013491
Atomization energy at 298.15 K (kcal/mol): -1745.001500051
Atomization enthalpy at 298.15 K (kcal/mol): -1755.671035578
Atomization free energy at 298.15 K (kcal/mol): -1609.854886721