Molecule SMILES: CCC1=NCCO1
Rotational constants A, B, C (GHz): 6.08533, 1.90748, 1.61128
Dipole moment mu (Debye): 1.2854
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 807.408
Zero-point vibrational energy (Hartree): 0.137971
Internal energy at 0 K (Hartree): -325.804686
Internal energy at 298.15 K (Hartree): -325.797492
Enthalpy at 298.15 K (Hartree): -325.796548
Free energy at 298.15 K (Hartree): -325.836614
Heat capacity at 298.15 K (cal/mol K): 24.989
Atomization energy at 0 K (kcal/mol): -1518.527226861
Atomization energy at 298.15 K (kcal/mol): -1528.232908564
Atomization enthalpy at 298.15 K (kcal/mol): -1537.124083585
Atomization free energy at 298.15 K (kcal/mol): -1413.939046813