Molecule SMILES: CCCN=c1onno1
Rotational constants A, B, C (GHz): 5.95117, 0.73789, 0.68518
Dipole moment mu (Debye): 1.7063
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1616.7384
Zero-point vibrational energy (Hartree): 0.12205
Internal energy at 0 K (Hartree): -471.132045
Internal energy at 298.15 K (Hartree): -471.12329
Enthalpy at 298.15 K (Hartree): -471.122346
Free energy at 298.15 K (Hartree): -471.167372
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1482.367648245
Atomization energy at 298.15 K (kcal/mol): -1491.09316089
Atomization enthalpy at 298.15 K (kcal/mol): -1499.9830808931
Atomization free energy at 298.15 K (kcal/mol): -1374.15685874