Molecule SMILES: O=C1NCC1C#CC#C
Rotational constants A, B, C (GHz): 4.22478, 0.75956, 0.68033
Dipole moment mu (Debye): 3.7167
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1575.8248
Zero-point vibrational energy (Hartree): 0.099766
Internal energy at 0 K (Hartree): -399.512097
Internal energy at 298.15 K (Hartree): -399.503488
Enthalpy at 298.15 K (Hartree): -399.502544
Free energy at 298.15 K (Hartree): -399.546186
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1527.914133992
Atomization energy at 298.15 K (kcal/mol): -1534.9560399901
Atomization enthalpy at 298.15 K (kcal/mol): -1542.659967983
Atomization free energy at 298.15 K (kcal/mol): -1433.169687627