Molecule SMILES: O=C1CN2CC2C1C#C
Rotational constants A, B, C (GHz): 2.53033, 1.67326, 1.15028
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1048.0343
Zero-point vibrational energy (Hartree): 0.123574
Internal energy at 0 K (Hartree): -400.705882
Internal energy at 298.15 K (Hartree): -400.698027
Enthalpy at 298.15 K (Hartree): -400.697083
Free energy at 298.15 K (Hartree): -400.738607
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1649.173345643
Atomization energy at 298.15 K (kcal/mol): -1658.465498915
Atomization enthalpy at 298.15 K (kcal/mol): -1667.355418918
Atomization free energy at 298.15 K (kcal/mol): -1540.20201523