Molecule SMILES: CC1CCN=C(O1)C#C
Rotational constants A, B, C (GHz): 2.88851, 1.27064, 0.91692
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1270.114
Zero-point vibrational energy (Hartree): 0.147162
Internal energy at 0 K (Hartree): -401.937151
Internal energy at 298.15 K (Hartree): -401.928495
Enthalpy at 298.15 K (Hartree): -401.927551
Free energy at 298.15 K (Hartree): -401.970399
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1793.95410465
Atomization energy at 298.15 K (kcal/mol): -1804.5207287011
Atomization enthalpy at 298.15 K (kcal/mol): -1814.596640714
Atomization free energy at 298.15 K (kcal/mol): -1671.939999672