Molecule SMILES: COC(=NCC#C)N
Rotational constants A, B, C (GHz): 4.46534, 1.20581, 1.06947
Dipole moment mu (Debye): 1.3985
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1119.6273
Zero-point vibrational energy (Hartree): 0.128871
Internal energy at 0 K (Hartree): -379.890537
Internal energy at 298.15 K (Hartree): -379.881514
Enthalpy at 298.15 K (Hartree): -379.88057
Free energy at 298.15 K (Hartree): -379.924195
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1519.947279728
Atomization energy at 298.15 K (kcal/mol): -1528.50524747
Atomization enthalpy at 298.15 K (kcal/mol): -1537.395794982
Atomization free energy at 298.15 K (kcal/mol): -1413.694945812