Molecule SMILES: N#CC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.35022, 1.75301, 1.21503
Dipole moment mu (Debye): 3.7249
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 995.2192
Zero-point vibrational energy (Hartree): 0.099986
Internal energy at 0 K (Hartree): -436.621911
Internal energy at 298.15 K (Hartree): -436.614566
Enthalpy at 298.15 K (Hartree): -436.613622
Free energy at 298.15 K (Hartree): -436.654029
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1460.1475545551
Atomization energy at 298.15 K (kcal/mol): -1467.98200442
Atomization enthalpy at 298.15 K (kcal/mol): -1475.685932413
Atomization free energy at 298.15 K (kcal/mol): -1363.910264279