Molecule SMILES: N#CC1CCN=CO1
Rotational constants A, B, C (GHz): 3.45202, 1.88125, 1.66109
Dipole moment mu (Debye): 3.4549
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 810.0537
Zero-point vibrational energy (Hartree): 0.109358
Internal energy at 0 K (Hartree): -378.741643
Internal energy at 298.15 K (Hartree): -378.734888
Enthalpy at 298.15 K (Hartree): -378.733943
Free energy at 298.15 K (Hartree): -378.772866
Heat capacity at 298.15 K (cal/mol K): 24.684
Atomization energy at 0 K (kcal/mol): -1426.857574596
Atomization energy at 298.15 K (kcal/mol): -1435.061627262
Atomization enthalpy at 298.15 K (kcal/mol): -1442.765555255
Atomization free energy at 298.15 K (kcal/mol): -1332.448218037