Molecule SMILES: O=CN1C2CC2C1C#C
Rotational constants A, B, C (GHz): 2.11013, 1.83217, 1.13746
Dipole moment mu (Debye): 4.164
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1068.5166
Zero-point vibrational energy (Hartree): 0.123037
Internal energy at 0 K (Hartree): -400.689988
Internal energy at 298.15 K (Hartree): -400.681766
Enthalpy at 298.15 K (Hartree): -400.680821
Free energy at 298.15 K (Hartree): -400.723299
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1639.1997175971
Atomization energy at 298.15 K (kcal/mol): -1648.261575066
Atomization enthalpy at 298.15 K (kcal/mol): -1657.15086756
Atomization free energy at 298.15 K (kcal/mol): -1530.596107458