Molecule SMILES: O=C1NC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.26777, 1.3279, 1.07608
Dipole moment mu (Debye): 3.5685
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1103.391
Zero-point vibrational energy (Hartree): 0.125009
Internal energy at 0 K (Hartree): -400.742611
Internal energy at 298.15 K (Hartree): -400.734789
Enthalpy at 298.15 K (Hartree): -400.733844
Free energy at 298.15 K (Hartree): -400.775161
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1672.221123704
Atomization energy at 298.15 K (kcal/mol): -1681.533984773
Atomization enthalpy at 298.15 K (kcal/mol): -1690.423277267
Atomization free energy at 298.15 K (kcal/mol): -1563.1399792161