Molecule SMILES: O=C1NC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.62168, 1.32195, 1.10655
Dipole moment mu (Debye): 4.7729
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1059.5105
Zero-point vibrational energy (Hartree): 0.100456
Internal energy at 0 K (Hartree): -436.677668
Internal energy at 298.15 K (Hartree): -436.670165
Enthalpy at 298.15 K (Hartree): -436.669221
Free energy at 298.15 K (Hartree): -436.709591
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1495.135573868
Atomization energy at 298.15 K (kcal/mol): -1502.870877311
Atomization enthalpy at 298.15 K (kcal/mol): -1510.574805304
Atomization free energy at 298.15 K (kcal/mol): -1398.775919337