Molecule SMILES: N#CCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.14208, 1.00334, 0.8514
Dipole moment mu (Debye): 4.1148
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1309.2839
Zero-point vibrational energy (Hartree): 0.137735
Internal energy at 0 K (Hartree): -418.038566
Internal energy at 298.15 K (Hartree): -418.030452
Enthalpy at 298.15 K (Hartree): -418.029508
Free energy at 298.15 K (Hartree): -418.071952
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1708.988758541
Atomization energy at 298.15 K (kcal/mol): -1719.0063122171
Atomization enthalpy at 298.15 K (kcal/mol): -1728.489228225
Atomization free energy at 298.15 K (kcal/mol): -1593.4386237721