Molecule SMILES: N#CCN=C1OC2CC12
Rotational constants A, B, C (GHz): 4.57418, 0.90022, 0.87379
Dipole moment mu (Debye): 5.8752
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1327.2074
Zero-point vibrational energy (Hartree): 0.112518
Internal energy at 0 K (Hartree): -416.777744
Internal energy at 298.15 K (Hartree): -416.76987
Enthalpy at 298.15 K (Hartree): -416.768926
Free energy at 298.15 K (Hartree): -416.811937
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1545.663226057
Atomization energy at 298.15 K (kcal/mol): -1554.054276405
Atomization enthalpy at 298.15 K (kcal/mol): -1562.351200403
Atomization free energy at 298.15 K (kcal/mol): -1443.990452823