Molecule SMILES: N#CC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.86534, 1.32479, 1.22713
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 994.8758
Zero-point vibrational energy (Hartree): 0.101718
Internal energy at 0 K (Hartree): -399.543846
Internal energy at 298.15 K (Hartree): -399.536852
Enthalpy at 298.15 K (Hartree): -399.535908
Free energy at 298.15 K (Hartree): -399.575336
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1547.836917233
Atomization energy at 298.15 K (kcal/mol): -1555.8922502661
Atomization enthalpy at 298.15 K (kcal/mol): -1563.596178259
Atomization free energy at 298.15 K (kcal/mol): -1451.461574977