Molecule SMILES: N#CCC1CN=CO1
Rotational constants A, B, C (GHz): 5.83436, 1.29353, 1.13252
Dipole moment mu (Debye): 3.0099
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 994.134
Zero-point vibrational energy (Hartree): 0.108718
Internal energy at 0 K (Hartree): -378.748832
Internal energy at 298.15 K (Hartree): -378.741723
Enthalpy at 298.15 K (Hartree): -378.740778
Free energy at 298.15 K (Hartree): -378.781166
Heat capacity at 298.15 K (cal/mol K): 24.895
Atomization energy at 0 K (kcal/mol): -1431.368736797
Atomization energy at 298.15 K (kcal/mol): -1439.350651277
Atomization enthalpy at 298.15 K (kcal/mol): -1447.05457927
Atomization free energy at 298.15 K (kcal/mol): -1337.656542737